ChemSpider 2D Image | (3S,3aR,4S,6S,6aS,8R,9bS)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl laurate | C34H52O10

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

  • Molecular FormulaC34H52O10
  • Average mass620.771 Da
  • Monoisotopic mass620.356018 Da
  • ChemSpider ID25057386
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3S,3ar,4S,6S,6as,8R,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate
(3S,3aR,4S,6S,6aS,8R,9bS)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl laurate [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aS,8R,9bS)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yllaurat [German] [ACD/IUPAC Name]
Dodecanoic acid, (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-8-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxoazuleno[4,5-b]furan-4-yl ester [ACD/Index Name]
Laurate de (3S,3aR,4S,6S,6aS,8R,9bS)-6-acétoxy-3,3a-dihydroxy-3,6,9-triméthyl-8-{[(2Z)-2-méthyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-décahydroazuléno[4,5-b]furan-4-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 674.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.4±6.0 kJ/mol
Flash Point: 201.0±25.0 °C
Index of Refraction: 1.536
Molar Refractivity: 162.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 8.16
ACD/LogD (pH 5.5): 8.03
ACD/BCF (pH 5.5): 741153.81
ACD/KOC (pH 5.5): 553668.00
ACD/LogD (pH 7.4): 8.03
ACD/BCF (pH 7.4): 740838.13
ACD/KOC (pH 7.4): 553432.19
Polar Surface Area: 146 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 522.6±5.0 cm3

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