ChemSpider 2D Image | (2aR,4S,4aR,9S,10bS,10cS)-4,10b-Dihydroxy-9-isopropenyl-4-methyl-2a,3,4,4a,6,8,9,10,10b,10c-decahydro-1H-cyclohepta[5,6]indeno[1,7-bc]furan-1,5,7-trione | C19H22O6

(2aR,4S,4aR,9S,10bS,10cS)-4,10b-Dihydroxy-9-isopropenyl-4-methyl-2a,3,4,4a,6,8,9,10,10b,10c-decahydro-1H-cyclohepta[5,6]indeno[1,7-bc]furan-1,5,7-trione

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID29215342

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2aR,4S,4aR,9S,10bS,10cS)-4,10b-Dihydroxy-9-isopropenyl-4-methyl-2a,3,4,4a,6,8,9,10,10b,10c-decahydro-1H-cyclohepta[5,6]indeno[1,7-bc]furan-1,5,7-trion [German] [ACD/IUPAC Name]
(2aR,4S,4aR,9S,10bS,10cS)-4,10b-Dihydroxy-9-isopropenyl-4-methyl-2a,3,4,4a,6,8,9,10,10b,10c-decahydro-1H-cyclohepta[5,6]indeno[1,7-bc]furan-1,5,7-trione [ACD/IUPAC Name]
(2aR,4S,4aR,9S,10bS,10cS)-4,10b-Dihydroxy-9-isopropényl-4-méthyl-2a,3,4,4a,6,8,9,10,10b,10c-décahydro-1H-cyclohepta[5,6]indéno[1,7-bc]furane-1,5,7-trione [French] [ACD/IUPAC Name]
1H-Cyclohept[5,6]indeno[1,7-bc]furan-1,5,7-trione, 2a,3,4,4a,6,8,9,10,10b,10c-decahydro-4,10b-dihydroxy-4-methyl-9-(1-methylethenyl)-, (2aR,4S,4aR,9S,10bS,10cS)- [ACD/Index Name]
12-hydroxy-scabrolide A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 608.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 222.1±25.0 °C
Index of Refraction: 1.606
Molar Refractivity: 85.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.02
ACD/KOC (pH 5.5): 57.52
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 57.51
Polar Surface Area: 101 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 249.2±5.0 cm3

Click to predict properties on the Chemicalize site


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