ChemSpider 2D Image | (4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-5-[(2S)-2-{[(2S)-2-methylbutanoyl]oxy}-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-meth yl-2-butenoate | C34H48O11

(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-5-[(2S)-2-{[(2S)-2-methylbutanoyl]oxy}-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-meth yl-2-butenoate

  • Molecular FormulaC34H48O11
  • Average mass632.738 Da
  • Monoisotopic mass632.319641 Da
  • ChemSpider ID4946525

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2E)-2-Méthyl-2-buténoate de (4R,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-5,6-diméthyl-5-[(2S)-2-{[(2S)-2-méthylbutanoyl]oxy}-2-(5-oxo-2,5-dihydro-3-furanyl)éthyl]octahydro-2H-spiro[naphthalene- 1,2'-oxiran]-4-yle [French] [ACD/IUPAC Name]
(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-5-[(2S)-2-{[(2S)-2-methylbutanoyl]oxy}-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-meth yl-2-butenoate [ACD/IUPAC Name]
(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-5-[(2S)-2-{[(2S)-2-methylbutanoyl]oxy}-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl-(2E)-2-meth yl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-[(2S)-2-methyl-1-oxobutoxy]ethyl]octahydro-5,6-dimethylspiro[naphthalen e-1(2H),2'-oxiran]-4-yl ester, (2E)- [ACD/Index Name]
(4R,4AR,5S,6R,8S,8AR)-8-(ACETYLOXY)-8A-[(ACETYLOXY)METHYL]-5,6-DIMETHYL-5-[(2S)-2-{[(2S)-2-METHYLBUTANOYL]OXY}-2-(5-OXO-2H-FURAN-3-YL)ETHYL]-HEXAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-4-YL (2E)-2-METHYLBUT-2-ENOATE
122587-83-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 691.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 282.7±31.5 °C
Index of Refraction: 1.535
Molar Refractivity: 161.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2385.70
ACD/KOC (pH 5.5): 9105.28
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2385.70
ACD/KOC (pH 7.4): 9105.28
Polar Surface Area: 144 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 519.3±5.0 cm3

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