ChemSpider 2D Image | (1S,3S,3aS,5R,6aR,7S,8S,10R,10aR)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydronaphtho[1,8a-c]furan-5-yl (2E)-2-methyl-2-butenoate | C29H42O8

(1S,3S,3aS,5R,6aR,7S,8S,10R,10aR)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydronaphtho[1,8a-c]furan-5-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC29H42O8
  • Average mass518.639 Da
  • Monoisotopic mass518.287964 Da
  • ChemSpider ID23326953

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S,3S,3aS,5R,6aR,7S,8S,10R,10aR)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydronaphtho[1,8a-c]furan-5-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1S,3S,3aS,5R,6aR,7S,8S,10R,10aR)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydronaphtho[1,8a-c]furan-5-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1S,3S,3aS,5R,6aR,7S,8S,10R,10aR)-1,3-diacétoxy-10-hydroxy-7,8-diméthyl-7-[(2E)-3-méthyl-2,4-pentadién-1-yl]décahydronaphto[1,8a-c]furan-5-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1S,3S,3aS,5R,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)decahydro-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-1H-naphtho[1,8a-c]furan-5-yl ester, (2E)- [ACD/Index Name]
Casearinol A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL458844/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 590.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.2±6.0 kJ/mol
Flash Point: 182.8±23.6 °C
Index of Refraction: 1.532
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4873.45
ACD/KOC (pH 5.5): 15182.61
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4873.45
ACD/KOC (pH 7.4): 15182.61
Polar Surface Area: 108 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 445.2±5.0 cm3

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