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 -methylbutanoate | C29H40O10

(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 -methylbutanoate

  • Molecular FormulaC29H40O10
  • Average mass548.622 Da
  • Monoisotopic mass548.262146 Da
  • ChemSpider ID8991753

  • defined stereocentres - 10 of 11 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 -methylbutanoate [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 -methylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate 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[naphthalen e-1,2'-oxiran]-2-yle [French] [ACD/IUPAC Name]
Butanoic acid, 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]furan-2-yl]spiro[n aphthalene-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: 624.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.0±6.0 kJ/mol
Flash Point: 196.9±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 137.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.29
ACD/KOC (pH 5.5): 781.85
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.29
ACD/KOC (pH 7.4): 781.85
Polar Surface Area: 130 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 425.4±5.0 cm3

Click to predict properties on the Chemicalize site


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