Garcinol (benzophenone)
C38H50O6
78824-30-3 Copyright (C) 2025 ACS
 44 46  0  0  1  0  0  0  0  0999 V2000
    8.8519   10.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   11.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5402   11.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485   12.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   12.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768   14.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3885   12.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   12.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   11.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   14.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    6.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145    7.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1538    5.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1538    3.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    8.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    8.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    8.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   10.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9984    3.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    7.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4885    5.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4887    8.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    8.8200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4107    7.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0270    7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    9.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    5.3347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8202    6.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    8.0836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5999    5.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    6.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4876    6.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8213    5.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4876    7.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1549    6.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8213    8.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1549    7.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 36 20  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 37  2  0  0  0  0
 26 38  1  0  0  0  0
 27 38  1  0  0  0  0
 28 42  1  0  0  0  0
 29 44  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 31  1  1  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <cas.rn>
78824-30-3

> <ca.index.name>
Bicyclo[3.3.1]non-3-ene-2,9-dione, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)-5-[(2S)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-, (1R,5R,7R)-

> <molecular.formula>
C38H50O6

> <smiles.canonical>
O=C(C1=CC=C(O)C(O)=C1)C=2C(=O)C3(C(=O)C(C2O)(CC(C(=C)C)CC=C(C)C)CC(CC=C(C)C)C3(C)C)CC=C(C)C

> <smiles.isomeric>
C([C@H](CC=C(C)C)C(C)=C)[C@]12C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)C3=CC(O)=C(O)C=C3)=C1O)C(C)(C)[C@H](CC=C(C)C)C2

> <molecular.weight>
602.80

> <melting.point.experimental>
132 °C

> <boiling.point.predicted>
710.763±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.114±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.500±1.00    Most Acidic Temp: 25 °C

$$$$
