ChemSpider 2D Image | Hypercalin B | C33H42O5

Hypercalin B

  • Molecular FormulaC33H42O5
  • Average mass518.684 Da
  • Monoisotopic mass518.303223 Da
  • ChemSpider ID30791169

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2,4-Cyclohexadien-1-one, 2-benzoyl-3,5-dihydroxy-4-[[(1R,2S,5S)-2-hydroxy-2-methyl-5-(1-methylethenyl)cyclopentyl]methyl]-6,6-bis(3-methyl-2-buten-1-yl)- [ACD/Index Name]
2-Benzoyl-3,5-dihydroxy-4-{[(1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methylcyclopentyl]methyl}-6,6-bis(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2-Benzoyl-3,5-dihydroxy-4-{[(1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methylcyclopentyl]methyl}-6,6-bis(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
2-Benzoyl-3,5-dihydroxy-4-{[(1R,2S,5S)-2-hydroxy-5-isopropényl-2-méthylcyclopentyl]méthyl}-6,6-bis(3-méthyl-2-butén-1-yl)-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
Hypercalin B
125583-45-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 681.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 379.8±28.0 °C
Index of Refraction: 1.579
Molar Refractivity: 151.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.99
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 2291.43
ACD/KOC (pH 5.5): 3349.88
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 51.48
ACD/KOC (pH 7.4): 75.26
Polar Surface Area: 95 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 455.2±3.0 cm3

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