ChemSpider 2D Image | (3S,3aR,4S,6S,6aR,7S,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2,8-dioxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate | C29H42O11

(3S,3aR,4S,6S,6aR,7S,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2,8-dioxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate

  • Molecular FormulaC29H42O11
  • Average mass566.637 Da
  • Monoisotopic mass566.272705 Da
  • ChemSpider ID23258515

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,3aR,4S,6S,6aR,7S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2,8-dioxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate
(3S,3aR,4S,6S,6aR,7S,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2,8-dioxo-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,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2,8-dioxo-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,9bS)-6-acétoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-triméthyl-2,8-dioxo-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,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-2,8-dioxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester [ACD/Index Name]
Octanoic acid (3S,3aR,4S,6S,6aR,7S,9bS)-6-acetoxy-4-butyryloxy-3,3a-dihydroxy-3,6,9-trimethyl-2,8-dioxo-2,3,3a,4,5,6,6a,7,8,9b-decahydro-azuleno[4,5-b]furan-7-yl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 643.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.7±6.0 kJ/mol
Flash Point: 199.9±25.0 °C
Index of Refraction: 1.541
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 986.63
ACD/KOC (pH 5.5): 4839.66
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 985.83
ACD/KOC (pH 7.4): 4835.71
Polar Surface Area: 163 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 445.9±5.0 cm3

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