ChemSpider 2D Image | (3S,3aR,4S,6S,6aS,8R,9bS)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2-methylbutanoyl)oxy]-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methyl-2-butenoate | C27H38O10

(3S,3aR,4S,6S,6aS,8R,9bS)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2-methylbutanoyl)oxy]-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC27H38O10
  • Average mass522.585 Da
  • Monoisotopic mass522.246521 Da
  • ChemSpider ID9931207

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2Z)-2-Méthyl-2-buténoate de (3S,3aR,4S,6S,6aS,8R,9bS)-6-acétoxy-3,3a-dihydroxy-3,6,9-triméthyl-4-[(2-méthylbutanoyl)oxy]-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-décahydroazuléno[4,5-b]furan-8-yle [French] [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aS,8R,9bS)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2-methylbutanoyl)oxy]-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aS,8R,9bS)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2-methylbutanoyl)oxy]-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-8-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methyl-1-oxobutoxy)-2-oxoazuleno[4,5-b]furan-8-yl ester, (2Z)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 602.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 190.2±25.0 °C
Index of Refraction: 1.548
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 528.34
ACD/KOC (pH 5.5): 3095.00
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 528.11
ACD/KOC (pH 7.4): 3093.66
Polar Surface Area: 146 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 410.8±5.0 cm3

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