ChemSpider 2D Image | excoecarin R1 | C40H64O11

excoecarin R1

  • Molecular FormulaC40H64O11
  • Average mass720.930 Da
  • Monoisotopic mass720.444885 Da
  • ChemSpider ID9279668

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

2-{(2R,4aS,5R,6S,8aS)-5-(Carboxymethyl)-2-[(1R)-2-({2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-vinyloctahydro-2H-chromen-6-yl]-2-methylpropanoyl}oxy)-1-hydroxyethyl]-2,5,8a-trimethyloc tahydro-2H-chromen-6-yl}-2-methylpropanoic acid [ACD/IUPAC Name]
2-{(2R,4aS,5R,6S,8aS)-5-(Carboxymethyl)-2-[(1R)-2-({2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2,5,8a-trimethyl-2-vinyloctahydro-2H-chromen-6-yl]-2-methylpropanoyl}oxy)-1-hydroxyethyl]-2,5,8a-trimethyloc tahydro-2H-chromen-6-yl}-2-methylpropansäure [German] [ACD/IUPAC Name]
2H-1-Benzopyran-5,6-diacetic acid, 2-[(1R)-2-[2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyloctahydro-2,5,8a-trimethyl-2H-1-benzopyran-6-yl]-2-methyl-1-oxopropoxy]-1-hydroxyethyl]octahydro-α6 ,α6,2,5,8a-pentamethyl-, (2R,4aS,5R,6S,8aS)- [ACD/Index Name]
Acide 2-{(2R,4aS,5R,6S,8aS)-5-(carboxyméthyl)-2-[(1R)-2-({2-[(2R,4aS,5R,6S,8aS)-5-(carboxyméthyl)-2,5,8a-triméthyl-2-vinyloctahydro-2H-chromén-6-yl]-2-méthylpropanoyl}oxy)-1-hydroxyéthyl]-2,5,8a-trimé thyloctahydro-2H-chromén-6-yl}-2-méthylpropanoïque [French] [ACD/IUPAC Name]
excoecarin R1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 810.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.1±6.0 kJ/mol
Flash Point: 237.0±20.8 °C
Index of Refraction: 1.526
Molar Refractivity: 191.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 92.41
ACD/KOC (pH 5.5): 158.44
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 75.7±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 622.6±3.0 cm3

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