ChemSpider 2D Image | (1R,3aR,5S,7S,9aS)-1-Acetyl-5-hydroxy-7-methoxy-3a-methyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-one | C16H22O5

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

  • Molecular FormulaC16H22O5
  • Average mass294.343 Da
  • Monoisotopic mass294.146729 Da
  • ChemSpider ID35516710

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3aR,5S,7S,9aS)-1-Acetyl-5-hydroxy-7-methoxy-3a-methyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-on [German] [ACD/IUPAC Name]
(1R,3aR,5S,7S,9aS)-1-Acetyl-5-hydroxy-7-methoxy-3a-methyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-one [ACD/IUPAC Name]
(1R,3aR,5S,7S,9aS)-1-Acétyl-5-hydroxy-7-méthoxy-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, 1-acetyl-2,3,3a,5,6,7,9,9a-octahydro-5-hydroxy-7-methoxy-3a-methyl-, (1R,3aR,5S,7S,9aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 464.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.8±6.0 kJ/mol
Flash Point: 170.2±22.2 °C
Index of Refraction: 1.546
Molar Refractivity: 74.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 73.35
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 73.35
Polar Surface Area: 73 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 235.6±5.0 cm3

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