ChemSpider 2D Image | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,4-Trihydroxy-6-[(1R)-1-hydroxyethoxy]-3,6,9-trimethyl-8-{[(2E)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate | C30H46O11

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,4-Trihydroxy-6-[(1R)-1-hydroxyethoxy]-3,6,9-trimethyl-8-{[(2E)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate

  • Molecular FormulaC30H46O11
  • Average mass582.680 Da
  • Monoisotopic mass582.304016 Da
  • ChemSpider ID61713883

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,4-Trihydroxy-6-[(1R)-1-hydroxyethoxy]-3,6,9-trimethyl-8-{[(2E)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,4-Trihydroxy-6-[(1R)-1-hydroxyethoxy]-3,6,9-trimethyl-8-{[(2E)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl-octanoat [German] [ACD/IUPAC Name]
Octanoate de (3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,4-trihydroxy-6-[(1R)-1-hydroxyéthoxy]-3,6,9-triméthyl-8-{[(2E)-2-méthyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-décahydroazuléno[4,5-b]furan-7-yle [French] [ACD/IUPAC Name]
Octanoic acid, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a,4-trihydroxy-6-[(1R)-1-hydroxyethoxy]-3,6,9-trimethyl-8-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxoazuleno[4,5-b]fur an-7-yl ester [ACD/Index Name]
(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(Acetyloxy)-3,
9TN

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±6.0 kJ/mol
Flash Point: 200.2±25.0 °C
Index of Refraction: 1.557
Molar Refractivity: 147.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1520.26
ACD/KOC (pH 5.5): 6595.01
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1519.91
ACD/KOC (pH 7.4): 6593.45
Polar Surface Area: 169 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 457.3±5.0 cm3

Click to predict properties on the Chemicalize site


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