ChemSpider 2D Image | (3aS,9aS)-5-(Benzyloxy)-1-[(3S)-3-(tetrahydro-2H-pyran-2-yloxy)octyl]-1,3,3a,4,9,9a-hexahydro-2H-cyclopenta[b]naphthalen-2-one | C33H44O4

(3aS,9aS)-5-(Benzyloxy)-1-[(3S)-3-(tetrahydro-2H-pyran-2-yloxy)octyl]-1,3,3a,4,9,9a-hexahydro-2H-cyclopenta[b]naphthalen-2-one

  • Molecular FormulaC33H44O4
  • Average mass504.700 Da
  • Monoisotopic mass504.323975 Da
  • ChemSpider ID9927170

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(3aS,9aS)-5-(Benzyloxy)-1-[(3S)-3-(tétrahydro-2H-pyran-2-yloxy)octyl]-1,3,3a,4,9,9a-hexahydro-2H-cyclopenta[b]naphtalén-2-one [French] [ACD/IUPAC Name]
(3aS,9aS)-5-(Benzyloxy)-1-[(3S)-3-(tetrahydro-2H-pyran-2-yloxy)octyl]-1,3,3a,4,9,9a-hexahydro-2H-cyclopenta[b]naphthalen-2-one [ACD/IUPAC Name]
(3aS,9aS)-5-(Benzyloxy)-1-[(3S)-3-(tetrahydro-2H-pyran-2-yloxy)octyl]-1,3,3a,4,9,9a-hexahydro-2H-cyclopenta[b]naphthalin-2-on [German] [ACD/IUPAC Name]
2H-Benz[f]inden-2-one, 1,3,3a,4,9,9a-hexahydro-5-(phenylmethoxy)-1-[(3S)-3-[(tetrahydro-2H-pyran-2-yl)oxy]octyl]-, (3aS,9aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 647.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 270.3±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 147.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 7.58
ACD/BCF (pH 5.5): 337116.16
ACD/KOC (pH 5.5): 315034.59
ACD/LogD (pH 7.4): 7.58
ACD/BCF (pH 7.4): 337116.16
ACD/KOC (pH 7.4): 315034.59
Polar Surface Area: 45 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 451.9±5.0 cm3

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