ChemSpider 2D Image | trans-Diptoindonesin B | C42H32O9

trans-Diptoindonesin B

  • Molecular FormulaC42H32O9
  • Average mass680.698 Da
  • Monoisotopic mass680.204651 Da
  • ChemSpider ID558821

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Benzenediol, 5-[(2S,2'S,3S,3'S)-5-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,2',3,3'-tetrahydro-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)[3,4'-bibenzofuran]-3'-yl]- [ACD/Index Name]
5-{(Z)-2-[(2S,2'S,3S,3'S)-3'-(3,5-Dihydroxyphenyl)-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-5-yl]vinyl}-1,3-benzenediol [ACD/IUPAC Name]
5-{(Z)-2-[(2S,2'S,3S,3'S)-3'-(3,5-Dihydroxyphényl)-6'-hydroxy-2,2'-bis(4-hydroxyphényl)-2,2',3,3'-tétrahydro-3,4'-bi-1-benzofuran-5-yl]vinyl}-1,3-benzènediol [French] [ACD/IUPAC Name]
5-{(Z)-2-[(2S,2'S,3S,3'S)-3'-(3,5-Dihydroxyphenyl)-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-5-yl]vinyl}-1,3-benzoldiol [German] [ACD/IUPAC Name]
5-{(Z)-2-[(2S,2'S,3S,3'S)-3'-(3,5-Dihydroxyphenyl)-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-5-yl]vinyl}benzene-1,3-diol
trans-Diptoindonesin B
cis-Diptoindonesin B
rel-5-{(Z)-2-[(2R,2'R,3R,3'R)-3'-(3,5-dihydroxyphenyl)-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-5-yl]vinyl}benzene-1,3-diol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 887.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.4±3.0 kJ/mol
Flash Point: 490.7±34.3 °C
Index of Refraction: 1.783
Molar Refractivity: 192.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14728.26
ACD/KOC (pH 5.5): 33502.73
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14087.46
ACD/KOC (pH 7.4): 32045.10
Polar Surface Area: 160 Å2
Polarizability: 76.5±0.5 10-24cm3
Surface Tension: 82.5±3.0 dyne/cm
Molar Volume: 458.7±3.0 cm3

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