ChemSpider 2D Image | (1R,3S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2S)-2-methylbutanoate | C29H44O10

(1R,3S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2S)-2-methylbutanoate

  • Molecular FormulaC29H44O10
  • Average mass552.654 Da
  • Monoisotopic mass552.293457 Da
  • ChemSpider ID138621

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(1R,3S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(1R,3S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-Méthylbutanoate de (1R,3S,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-diméthyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (1R,3S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]octahydro-3-hydroxy-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-2 -yl ester, (2S)- [ACD/Index Name]
79495-88-8 [RN]
Butanoic acid, 2-methyl-, (1R,2S,3S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-((2S,3aR,6aS)-hexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester
Butanoic acid, 2-methyl-, 8-(acetyloxy)-8a-((acetyloxy)methyl)-5-(hexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, (1R-(1α,2β,3β,4aβ,5β(2S*,3aR*,6aS*),6α,8α,8aα))-(partial)-
BUTANOIC ACID,2-METHYL-,(1R,2S,3S,4AR,5S,6R,- 8S,8AR)-8-(ACETYLOXY)-8A-[(ACETYLOXY)METHYL]- 5-[(2S,3AR,6AS)-HEXAHYDROFURO[2,3-B]FURAN- 2-YL]OCTAHYDRO-3-HYDROXY-5,6-DIMETHYLSPIRO- [NAPHTHALENE-1(2H),2'-OXIRAN]-2-YL ESTER
Caryoptinol, 14,15-dihydro-2-hydroxy-, 3-(2-methylbutanoate), (2β,3β)-
Ivain IV

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

Density: 1.3±0.1 g/cm3
Boiling Point: 611.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 190.4±25.0 °C
Index of Refraction: 1.542
Molar Refractivity: 138.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.83
ACD/KOC (pH 5.5): 587.34
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.83
ACD/KOC (pH 7.4): 587.34
Polar Surface Area: 130 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 439.5±5.0 cm3

Click to predict properties on the Chemicalize site


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