ChemSpider 2D Image | (4aS,5R,6S,8aS)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid | C21H32O4

(4aS,5R,6S,8aS)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid

  • Molecular FormulaC21H32O4
  • Average mass348.476 Da
  • Monoisotopic mass348.230072 Da
  • ChemSpider ID22913618

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aS,5R,6S,8aS)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
(4aS,5R,6S,8aS)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 3,4,4a,5,6,7,8,8a-octahydro-5-[(3E)-5-methoxy-3-methyl-5-oxo-3-penten-1-yl]-5,6,8a-trimethyl-, (4aS,5R,6S,8aS)- [ACD/Index Name]
Acide (4aS,5R,6S,8aS)-5-[(3E)-5-méthoxy-3-méthyl-5-oxo-3-pentén-1-yl]-5,6,8a-triméthyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 456.6±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.5±6.0 kJ/mol
Flash Point: 150.4±14.7 °C
Index of Refraction: 1.502
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 2436.33
ACD/KOC (pH 5.5): 5735.04
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 39.88
ACD/KOC (pH 7.4): 93.86
Polar Surface Area: 64 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 332.1±3.0 cm3

Click to predict properties on the Chemicalize site


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