ChemSpider 2D Image | xanthochymol | C38H50O6

xanthochymol

  • Molecular FormulaC38H50O6
  • Average mass602.800 Da
  • Monoisotopic mass602.360718 Da
  • ChemSpider ID23326359

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,5S,7S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropenyl-5-methyl-5-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-en-2,9-dion [German] [ACD/IUPAC Name]
(1S,5S,7S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropenyl-5-methyl-5-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione [ACD/IUPAC Name]
(1S,5S,7S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropényl-5-méthyl-5-hexén-1-yl]-8,8-diméthyl-1,7-bis(3-méthyl-2-butén-1-yl)bicyclo[3.3.1]non-3-ène-2,9-dione [French] [ACD/IUPAC 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-[(2R)-5-methyl-2-(1-methylethenyl)-5-hexen-1-yl]-, (1S,5S,7S)- [ACD/Index Name]
xanthochymol
(+)-xanthochymol
(1S,5S,7S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methylbut-2-en-1-yl)-5-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]bicyclo[3.3.1]non-3-ene-2,9-dione
52617-32-0 [RN]
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-butenyl)-5-(5-methyl-2-(1-methylethenyl)-5-hexenyl)-, (1S-(1α,5α,5(S*),7β))

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

Density: 1.1±0.1 g/cm3
Boiling Point: 712.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 398.3±29.4 °C
Index of Refraction: 1.559
Molar Refractivity: 175.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 11.48
ACD/LogD (pH 5.5): 8.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 450527.03
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 14611.23
ACD/KOC (pH 7.4): 4560.53
Polar Surface Area: 112 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 542.6±3.0 cm3

Click to predict properties on the Chemicalize site


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