ChemSpider 2D Image | (1aS,5R,7R,7aR)-1a-{2-[(3R,5aR,6R,7S,9aR)-3,7-Dihydroxy-2,2,5a,7-tetramethyldecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5,7a-tetramethyldecahydroazuleno[5,6-b]oxirene-5,7-diol | C30H52O6

(1aS,5R,7R,7aR)-1a-{2-[(3R,5aR,6R,7S,9aR)-3,7-Dihydroxy-2,2,5a,7-tetramethyldecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5,7a-tetramethyldecahydroazuleno[5,6-b]oxirene-5,7-diol

  • Molecular FormulaC30H52O6
  • Average mass508.730 Da
  • Monoisotopic mass508.376404 Da
  • ChemSpider ID20568536
  • defined stereocentres - 9 of 11 defined stereocentres


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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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: 3.54
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 396.80
ACD/KOC (pH 5.5): 2521.51
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 396.80
ACD/KOC (pH 7.4): 2521.51
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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