ChemSpider 2D Image | (1R,3aR,5S,7S,9aS)-5-Hydroxy-7-methoxy-3a-methyl-1-[(2E,4E)-6-oxo-2,4-heptadien-2-yl]-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-one | C21H28O5

(1R,3aR,5S,7S,9aS)-5-Hydroxy-7-methoxy-3a-methyl-1-[(2E,4E)-6-oxo-2,4-heptadien-2-yl]-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-one

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID35516712

  • Double-bond stereo - Double-bond stereo

    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)-5-Hydroxy-7-methoxy-3a-methyl-1-[(2E,4E)-6-oxo-2,4-heptadien-2-yl]-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-on [German] [ACD/IUPAC Name]
(1R,3aR,5S,7S,9aS)-5-Hydroxy-7-methoxy-3a-methyl-1-[(2E,4E)-6-oxo-2,4-heptadien-2-yl]-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-one [ACD/IUPAC Name]
(1R,3aR,5S,7S,9aS)-5-Hydroxy-7-méthoxy-3a-méthyl-1-[(2E,4E)-6-oxo-2,4-heptadién-2-yl]-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-5-hydroxy-7-methoxy-3a-methyl-1-[(1E,3E)-1-methyl-5-oxo-1,3-hexadien-1-yl]-, (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: 540.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.1±6.0 kJ/mol
Flash Point: 187.5±23.6 °C
Index of Refraction: 1.555
Molar Refractivity: 97.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.40
ACD/KOC (pH 5.5): 500.11
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.40
ACD/KOC (pH 7.4): 500.11
Polar Surface Area: 73 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 303.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement