ChemSpider 2D Image | (1S,3S,5S,6aS,7R,8R,10S,10aS)-1-Acetoxy-10-hydroxy-3-methoxy-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 | C30H38O8

(1S,3S,5S,6aS,7R,8R,10S,10aS)-1-Acetoxy-10-hydroxy-3-methoxy-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 FormulaC30H38O8
  • Average mass526.618 Da
  • Monoisotopic mass526.256653 Da
  • ChemSpider ID24716726

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3S,5S,6aS,7R,8R,10S,10aS)-1-Acetoxy-10-hydroxy-3-methoxy-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,3S,5S,6aS,7R,8R,10S,10aS)-1-Acetoxy-10-hydroxy-3-methoxy-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,3S,5S,6aS,7R,8R,10S,10aS)-1-acétoxy-10-hydroxy-3-méthoxy-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,3S,5S,6aS,7R,8R,10S,10aS)-1-(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-10-hydroxy-3-methoxy-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/CHEMBL516046/
intrapetacin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 209.4±25.0 °C
Index of Refraction: 1.578
Molar Refractivity: 140.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7459.62
ACD/KOC (pH 5.5): 20575.04
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6133.84
ACD/KOC (pH 7.4): 16918.30
Polar Surface Area: 112 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 424.5±5.0 cm3

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