ChemSpider 2D Image | (2S,3R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate | C28H40O10

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

  • Molecular FormulaC28H40O10
  • Average mass536.611 Da
  • Monoisotopic mass536.262146 Da
  • ChemSpider ID159160

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(2S,3R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate [ACD/IUPAC Name]
(2S,3R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (2S,3R,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-3-hydroxy-5,6-diméthyl-5-[(3aS,6aS)-2,3,3a,6a-tétrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2- yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]octahydro-3-hydroxy-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]spiro[naphthalene-1(2H), 2'-oxiran]-2-yl ester [ACD/Index Name]
(-)-Ajugachin A
131086-64-1 [RN]
Ajugachin A
Caryoptinol, 2-hydroxy-, 3-(2-methylpropanoate), (2α,3β)-
Propanoic acid, 2-methyl-, (1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)octahydro-3-hydroxy-5,6-dimethyl-5-((2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro(2,3-b)furan-2-yl)spiro(naphthalene-1(2H),2'-oxiran)-2-yl ester
Propanoic acid, 2-methyl-, 8-(acetyloxy)-8a-((acetyloxy)methyl)octahydro-3-hydroxy-5,6-dimethyl-5-(2,3,3a,6a-tetrahydrofuro(2,3-b)furan-2-yl)spiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, (1R-(1α,2β,3α,4aβ,5β2S*,3aS*,6aS*),6α,8α,8aα))-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 612.1±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: 193.9±25.0 °C
Index of Refraction: 1.554
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.69
ACD/KOC (pH 5.5): 375.00
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.69
ACD/KOC (pH 7.4): 375.00
Polar Surface Area: 130 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 416.8±5.0 cm3

Click to predict properties on the Chemicalize site


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