ChemSpider 2D Image | (5aS,10aR)-2-[(1R,5S,6R)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-1,3,8-trihydroxy-5a-(3-methyl-2-buten-1-yl)-5a,10a-dihydro-11H-[1]benzof uro[3,2-b]chromen-11-one | C45H44O11

(5aS,10aR)-2-[(1R,5S,6R)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-1,3,8-trihydroxy-5a-(3-methyl-2-buten-1-yl)-5a,10a-dihydro-11H-[1]benzof uro[3,2-b]chromen-11-one

  • Molecular FormulaC45H44O11
  • Average mass760.824 Da
  • Monoisotopic mass760.288391 Da
  • ChemSpider ID34219500

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5aS,10aR)-2-[(1R,5S,6R)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-1,3,8-trihydroxy-5a-(3-methyl-2-buten-1-yl)-5a,10a-dihydro-11H-[1]benzof uro[3,2-b]chromen-11-on [German] [ACD/IUPAC Name]
(5aS,10aR)-2-[(1R,5S,6R)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-1,3,8-trihydroxy-5a-(3-methyl-2-buten-1-yl)-5a,10a-dihydro-11H-[1]benzof uro[3,2-b]chromen-11-one [ACD/IUPAC Name]
(5aS,10aR)-2-[(1R,5S,6R)-6-[2,4-Dihydroxy-3-(3-méthyl-2-butén-1-yl)benzoyl]-5-(2,4-dihydroxyphényl)-3-méthyl-2-cyclohexén-1-yl]-1,3,8-trihydroxy-5a-(3-méthyl-2-butén-1-yl)-5a,10a-dihydro-11H-[1]benzof uro[3,2-b]chromén-11-one [French] [ACD/IUPAC Name]
11H-Benzofuro[3,2-b][1]benzopyran-11-one, 2-[(1R,5S,6R)-6-[2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-5a,10a-dihydro-1,3,8-trihydroxy-5a-(3-met hyl-2-buten-1-yl)-, (5aS,10aR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 990.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.4±3.0 kJ/mol
Flash Point: 300.4±27.8 °C
Index of Refraction: 1.677
Molar Refractivity: 208.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 10.56
ACD/LogD (pH 5.5): 9.87
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5391540.00
ACD/LogD (pH 7.4): 8.86
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 518463.13
Polar Surface Area: 194 Å2
Polarizability: 82.5±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 552.6±3.0 cm3

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