ChemSpider 2D Image | (1R,3aR,7R,9aS)-7-Hydroxy-1-[(2S)-2-hydroxy-6-methyl-5-hepten-2-yl]-3a-methyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-one | C21H32O4

(1R,3aR,7R,9aS)-7-Hydroxy-1-[(2S)-2-hydroxy-6-methyl-5-hepten-2-yl]-3a-methyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-one

  • Molecular FormulaC21H32O4
  • Average mass348.476 Da
  • Monoisotopic mass348.230072 Da
  • ChemSpider ID35516598

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3aR,7R,9aS)-7-Hydroxy-1-[(2S)-2-hydroxy-6-methyl-5-hepten-2-yl]-3a-methyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-on [German] [ACD/IUPAC Name]
(1R,3aR,7R,9aS)-7-Hydroxy-1-[(2S)-2-hydroxy-6-methyl-5-hepten-2-yl]-3a-methyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-one [ACD/IUPAC Name]
(1R,3aR,7R,9aS)-7-Hydroxy-1-[(2S)-2-hydroxy-6-méthyl-5-heptén-2-yl]-3a-méthyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromén-8(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[e]pyran-8(1H)-one, 2,3,3a,5,6,7,9,9a-octahydro-7-hydroxy-1-[(1S)-1-hydroxy-1,5-dimethyl-4-hexen-1-yl]-3a-methyl-, (1R,3aR,7R,9aS)- [ACD/Index Name]
Tricycloalternarene 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: 515.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.6±6.0 kJ/mol
Flash Point: 176.7±23.6 °C
Index of Refraction: 1.552
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 355.40
ACD/KOC (pH 5.5): 2330.29
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 355.40
ACD/KOC (pH 7.4): 2330.28
Polar Surface Area: 67 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 304.0±5.0 cm3

Click to predict properties on the Chemicalize site


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