ChemSpider 2D Image | (1S,5S,6R,6aS,9R,9aE,10aS)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-1,6-dimethyl-4,5,6,6a,7,8,9,10a-octahydrodicyclopenta[a,d][8]annulen-2(1H)-one | C21H32O4

(1S,5S,6R,6aS,9R,9aE,10aS)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-1,6-dimethyl-4,5,6,6a,7,8,9,10a-octahydrodicyclopenta[a,d][8]annulen-2(1H)-one

  • Molecular FormulaC21H32O4
  • Average mass348.476 Da
  • Monoisotopic mass348.230072 Da
  • ChemSpider ID78440351

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,5S,6R,6aS,9R,9aE,10aS)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-1,6-dimethyl-4,5,6,6a,7,8,9,10a-octahydrodicyclopenta[a,d][8]annulen-2(1H)-on [German] [ACD/IUPAC Name]
(1S,5S,6R,6aS,9R,9aE,10aS)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-1,6-dimethyl-4,5,6,6a,7,8,9,10a-octahydrodicyclopenta[a,d][8]annulen-2(1H)-one [ACD/IUPAC Name]
(1S,5S,6R,6aS,9R,9aE,10aS)-5,9-Dihydroxy-3-isopropyl-9-(méthoxyméthyl)-1,6-diméthyl-4,5,6,6a,7,8,9,10a-octahydrodicyclopenta[a,d][8]annulén-2(1H)-one [French] [ACD/IUPAC Name]
Dicyclopenta[a,d]cycloocten-2(1H)-one, 4,5,6,6a,7,8,9,10a-octahydro-5,9-dihydroxy-9-(methoxymethyl)-1,6-dimethyl-3-(1-methylethyl)-, (1S,5S,6R,6aS,9R,9aE,10aS)- [ACD/Index Name]
brassicicene C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.7±6.0 kJ/mol
Flash Point: 173.9±23.6 °C
Index of Refraction: 1.548
Molar Refractivity: 97.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 38.99
ACD/KOC (pH 5.5): 479.07
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 38.99
ACD/KOC (pH 7.4): 479.06
Polar Surface Area: 67 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 305.5±5.0 cm3

Click to predict properties on the Chemicalize site


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