ChemSpider 2D Image | (1aS,3R,3aS,4R,5R,5aS,8aS,10aR,12R,12aR,12bR)-4,5-Diacetoxy-3-(3-furyl)-8a-hydroxy-3a,10,10,12a-tetramethyl-8-oxohexadecahydrocyclopenta[b]oxireno[1',5']cyclopenta[1',2':5,6]naphtho[1,2-c]furan-12-yl 3-methylbutanoate | C35H46O11

(1aS,3R,3aS,4R,5R,5aS,8aS,10aR,12R,12aR,12bR)-4,5-Diacetoxy-3-(3-furyl)-8a-hydroxy-3a,10,10,12a-tetramethyl-8-oxohexadecahydrocyclopenta[b]oxireno[1',5']cyclopenta[1',2':5,6]naphtho[1,2-c]furan-12-yl 3-methylbutanoate

  • Molecular FormulaC35H46O11
  • Average mass642.733 Da
  • Monoisotopic mass642.304016 Da
  • ChemSpider ID31146264

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1aS,3R,3aS,4R,5R,5aS,8aS,10aR,12R,12aR,12bR)-4,5-Diacetoxy-3-(3-furyl)-8a-hydroxy-3a,10,10,12a-tetramethyl-8-oxohexadecahydrocyclopenta[b]oxireno[1',5']cyclopenta[1',2':5,6]naphtho[1,2-c]furan-12-yl 3-methylbutanoate [ACD/IUPAC Name]
(1aS,3R,3aS,4R,5R,5aS,8aS,10aR,12R,12aR,12bR)-4,5-Diacetoxy-3-(3-furyl)-8a-hydroxy-3a,10,10,12a-tetramethyl-8-oxohexadecahydrocyclopenta[b]oxireno[1',5']cyclopenta[1',2':5,6]naphtho[1,2-c]furan-12-yl- 3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (1aS,3R,3aS,4R,5R,5aS,8aS,10aR,12R,12aR,12bR)-4,5-diacétoxy-3-(3-furyl)-8a-hydroxy-3a,10,10,12a-tétraméthyl-8-oxohexadécahydrocyclopenta[b]oxiréno[1',5']cyclopenta[1',2':5,6]napht o[1,2-c]furan-12-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1aS,3R,3aS,4R,5R,5aS,8aS,10aR,12R,12aR,12bR)-4,5-bis(acetyloxy)-3-(3-furanyl)hexadecahydro-8a-hydroxy-3a,10,10,12a-tetramethyl-8-oxocyclopent[b]oxireno[1',5']cyclopenta[1',2 ':5,6]naphtho[1,2-c]furan-12-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: 695.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 374.3±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 161.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.70
ACD/KOC (pH 5.5): 1349.58
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.54
ACD/KOC (pH 7.4): 1348.27
Polar Surface Area: 151 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 484.9±5.0 cm3

Click to predict properties on the Chemicalize site


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