ChemSpider 2D Image | (1R,2S,3S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(3aS,6aR)-5-ethoxyhexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate | C30H46O11

(1R,2S,3S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(3aS,6aR)-5-ethoxyhexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate

  • Molecular FormulaC30H46O11
  • Average mass582.680 Da
  • Monoisotopic mass582.304016 Da
  • ChemSpider ID138622

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(1R,2S,3S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(3aS,6aR)-5-ethoxyhexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate [ACD/IUPAC Name]
(1R,2S,3S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(3aS,6aR)-5-ethoxyhexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1R,2S,3S,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-5-[(3aS,6aR)-5-éthoxyhexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-diméthyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2- yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (1R,2S,3S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(3aS,6aR)-5-ethoxyhexahydrofuro[2,3-b]furan-2-yl]octahydro-3-hydroxy-5,6-dimethylspiro[naphthalene-1(2H), 2'-oxiran]-2-yl ester [ACD/Index Name]
79495-89-9 [RN]
Caryoptinol, 15-ethoxy-14,15-dihydro-2-hydroxy-, 3-(2-methylpropanoate), (2β,3β)-
Propanoic acid, 2-methyl-, (1R,2S,3S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-((2S,3aS,6aR)-5-ethoxyhexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester
Propanoic acid, 2-methyl-, 8-(acetyloxy)-8a-((acetyloxy)methyl)-5-(5-ethoxyhexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, (1R-(1α,2β,3β,4aβ,5β(2S*,3aS*,6aR*),6α,8α,8aα))-(partial)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 629.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.7±6.0 kJ/mol
Flash Point: 193.6±25.0 °C
Index of Refraction: 1.538
Molar Refractivity: 144.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.27
ACD/KOC (pH 5.5): 361.10
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.27
ACD/KOC (pH 7.4): 361.10
Polar Surface Area: 139 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 462.1±5.0 cm3

Click to predict properties on the Chemicalize site


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