ChemSpider 2D Image | 6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-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 hexanoate | C32H46O12

6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-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 hexanoate

  • Molecular FormulaC32H46O12
  • Average mass622.700 Da
  • Monoisotopic mass622.298950 Da
  • ChemSpider ID4510287

  • Double-bond stereo - Double-bond stereo

More details:

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

6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-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 hexanoate [ACD/IUPAC Name]
6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-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-hexanoat [German] [ACD/IUPAC Name]
Hexanoate de 6-acétoxy-4-(butyryloxy)-3,3a-dihydroxy-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]
Hexanoic acid, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester [ACD/Index Name]
67526-94-7 [RN]
hexanoic acid [6-acetoxy-4-butyryloxy-3,3a-dihydroxy-2-keto-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester
Hexanoic acid, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3, 3a-dihydroxy-3,6, 9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy )azuleno[4,5-b]furan-7-yl ester, [3R-[3α,3aβ,4α, 6β,6aβ,7β,8α(Z),9bα]]-
Hexanoic acid, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-((2-methyl-1-oxo-2-butenyl)oxy)-2-oxo-4-(1-oxobutoxy)azuleno(4,5-b)furan-7-yl ester, (3S-(3α,3aβ,4α,6β,6aβ,7β,8α(Z),9bα))-
Hexanoic acid, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester, [3R-[3α,3aβ,4α,6β,6aβ,7β,8α(Z),9bα]]-
thapsigargicin

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

NSC369501 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 673.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.2±6.0 kJ/mol
Flash Point: 203.8±25.0 °C
Index of Refraction: 1.542
Molar Refractivity: 155.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6486.74
ACD/KOC (pH 5.5): 18631.12
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6481.76
ACD/KOC (pH 7.4): 18616.80
Polar Surface Area: 172 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 493.8±5.0 cm3

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