ChemSpider 2D Image | (2S)-4-({(1R,3R,4aR,5S,6R,8S,8aR)-3,8-Diacetoxy-5-[(2S,3aS,5S,6aR)-5-acetoxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methoxy)-4-oxo-2-butanyl (3S) -3-acetoxybutanoate | C36H52O15

(2S)-4-({(1R,3R,4aR,5S,6R,8S,8aR)-3,8-Diacetoxy-5-[(2S,3aS,5S,6aR)-5-acetoxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methoxy)-4-oxo-2-butanyl (3S) -3-acetoxybutanoate

  • Molecular FormulaC36H52O15
  • Average mass724.789 Da
  • Monoisotopic mass724.330627 Da
  • ChemSpider ID8732237

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2S)-4-({(1R,3R,4aR,5S,6R,8S,8aR)-3,8-Diacetoxy-5-[(2S,3aS,5S,6aR)-5-acetoxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methoxy)-4-oxo-2-butanyl (3S) -3-acetoxybutanoate [ACD/IUPAC Name]
(2S)-4-({(1R,3R,4aR,5S,6R,8S,8aR)-3,8-Diacetoxy-5-[(2S,3aS,5S,6aR)-5-acetoxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methoxy)-4-oxo-2-butanyl-(3S) -3-acetoxybutanoat [German] [ACD/IUPAC Name]
(3S)-3-Acétoxybutanoate de (2S)-4-({(1R,3R,4aR,5S,6R,8S,8aR)-3,8-diacétoxy-5-[(2S,3aS,5S,6aR)-5-acétoxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-diméthyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}mé thoxy)-4-oxo-2-butanyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-(acetyloxy)-, (1S)-3-[[(1R,3R,4aR,5S,6R,8S,8aR)-3,8-bis(acetyloxy)-5-[(2S,3aS,5S,6aR)-5-(acetyloxy)hexahydrofuro[2,3-b]furan-2-yl]octahydro-5,6-dimethylspiro[naphthalene-1(8aH),2'-oxi ran]-8a-yl]methoxy]-1-methyl-3-oxopropyl ester, (3S)- [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: 662.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 266.9±31.5 °C
Index of Refraction: 1.533
Molar Refractivity: 174.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.09
ACD/KOC (pH 5.5): 865.54
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.09
ACD/KOC (pH 7.4): 865.54
Polar Surface Area: 189 Å2
Polarizability: 69.3±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 563.0±5.0 cm3

Click to predict properties on the Chemicalize site


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