ChemSpider 2D Image | Clerodendrin A | C31H42O12

Clerodendrin A

  • Molecular FormulaC31H42O12
  • Average mass606.658 Da
  • Monoisotopic mass606.267639 Da
  • ChemSpider ID390572

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2S,3R,4aR,5R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]-3,4,4a,5,8,8a-hexahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl ( 2R)-2-acetoxy-2-methylbutanoate [ACD/IUPAC Name]
(1R,2S,3R,4aR,5R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]-3,4,4a,5,8,8a-hexahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl-( 2R)-2-acetoxy-2-methylbutanoat [German] [ACD/IUPAC Name]
(2R)-2-Acétoxy-2-méthylbutanoate de (1R,2S,3R,4aR,5R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-3-hydroxy-5,6-diméthyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tétrahydrofuro[2,3-b]furan-2-yl]-3,4,4a,5,8,8a-hexahydro-2H-s piro[naphthalene-1,2'-oxiran]-2-yle [French] [ACD/IUPAC Name]
35481-70-0 [RN]
Butanoic acid, 2-(acetyloxy)-2-methyl-, (1R,2S,3R,4aR,5R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3,4,4a,5,8,8a-hexahydro-3-hydroxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]fura n-2-yl]spiro[naphthalene-1(2H),2'-oxiran]-2-yl ester, (2R)- [ACD/Index Name]
Clerodendrin A

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

C09074 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 675.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.4±6.0 kJ/mol
Flash Point: 209.9±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.06
ACD/KOC (pH 5.5): 668.23
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.06
ACD/KOC (pH 7.4): 668.23
Polar Surface Area: 156 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 460.0±5.0 cm3

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