ChemSpider 2D Image | sipholenol I | C30H52O6

sipholenol I

  • Molecular FormulaC30H52O6
  • Average mass508.730 Da
  • Monoisotopic mass508.376404 Da
  • ChemSpider ID27025957

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aS,2S,3aS,4S,7aR,7bR)-7b-{2-[(3S,5aS,6S,7S,9aS)-3,7-Dihydroxy-2,2,5a,7-tetramethyldecahydro-1-benzoxepin-6-yl]ethyl}-1a,4,7,7-tetramethyldecahydronaphtho[1,2-b]oxiren-2,4-diol [German] [ACD/IUPAC Name]
(1aS,2S,3aS,4S,7aR,7bR)-7b-{2-[(3S,5aS,6S,7S,9aS)-3,7-Dihydroxy-2,2,5a,7-tetramethyldecahydro-1-benzoxepin-6-yl]ethyl}-1a,4,7,7-tetramethyldecahydronaphtho[1,2-b]oxirene-2,4-diol [ACD/IUPAC Name]
(1aS,2S,3aS,4S,7aR,7bR)-7b-{2-[(3S,5aS,6S,7S,9aS)-3,7-Dihydroxy-2,2,5a,7-tétraméthyldécahydro-1-benzoxépin-6-yl]éthyl}-1a,4,7,7-tétraméthyldécahydronaphto[1,2-b]oxirène-2,4-diol [French] [ACD/IUPAC Name]
Naphth[1,2-b]oxirene-2,4-diol, 7b-[2-[(3S,5aS,6S,7S,9aS)-decahydro-3,7-dihydroxy-2,2,5a,7-tetramethyl-1-benzoxepin-6-yl]ethyl]decahydro-1a,4,7,7-tetramethyl-, (1aS,2S,3aS,4S,7aR,7bR)- [ACD/Index Name]
sipholenol I

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

Density: 1.1±0.1 g/cm3
Boiling Point: 613.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.5±6.0 kJ/mol
Flash Point: 325.0±31.5 °C
Index of Refraction: 1.529
Molar Refractivity: 140.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 773.41
ACD/KOC (pH 5.5): 4065.59
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 773.41
ACD/KOC (pH 7.4): 4065.59
Polar Surface Area: 103 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 454.9±3.0 cm3

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