ChemSpider 2D Image | (1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 4-hydroxybenzoate | C31H38O9

(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 4-hydroxybenzoate

  • Molecular FormulaC31H38O9
  • Average mass554.628 Da
  • Monoisotopic mass554.251587 Da
  • ChemSpider ID24715106

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-(3-methylen-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 4-hydroxybenzoate [ACD/IUPAC Name]
4-Hydroxybenzoate de (1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-diacétoxy-10-hydroxy-7,8-diméthyl-7-(3-méthylène-4-pentén-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furan-5-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-10-hydroxy-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-1H-naphtho[1,8a-c]furan-5-yl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL514973/
intrapetacin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 673.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 212.8±25.0 °C
Index of Refraction: 1.581
Molar Refractivity: 145.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10501.24
ACD/KOC (pH 5.5): 26281.64
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 8634.89
ACD/KOC (pH 7.4): 21610.69
Polar Surface Area: 129 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 437.3±5.0 cm3

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