ChemSpider 2D Image | (1R,2S,3R,4aR,5R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]-3,4,4a,5,8,8a-hexahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2 -acetoxy-2-methylpropanoate | C30H40O12

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

  • Molecular FormulaC30H40O12
  • Average mass592.631 Da
  • Monoisotopic mass592.251953 Da
  • ChemSpider ID8850315

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,2S,3R,4aR,5R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]-3,4,4a,5,8,8a-hexahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2 -acetoxy-2-methylpropanoate [ACD/IUPAC Name]
(1R,2S,3R,4aR,5R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]-3,4,4a,5,8,8a-hexahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl-2 -acetoxy-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Acétoxy-2-méthylpropanoate de (1R,2S,3R,4aR,5R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-3-hydroxy-5,6-diméthyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tétrahydrofuro[2,3-b]furan-2-yl]-3,4,4a,5,8,8a-hexahydro-2H-spiro [naphthalene-1,2'-oxiran]-2-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-(acetyloxy)-2-methyl-, (1R,2S,3R,4aR,5R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3,4,4a,5,8,8a-hexahydro-3-hydroxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]fur an-2-yl]spiro[naphthalene-1(2H),2'-oxiran]-2-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 666.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±6.0 kJ/mol
Flash Point: 209.0±25.0 °C
Index of Refraction: 1.564
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.74
ACD/KOC (pH 5.5): 394.67
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.74
ACD/KOC (pH 7.4): 394.66
Polar Surface Area: 156 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 443.9±5.0 cm3

Click to predict properties on the Chemicalize site


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