ChemSpider 2D Image | MFCD16660342 | C21H30O3

MFCD16660342

  • Molecular FormulaC21H30O3
  • Average mass330.461 Da
  • Monoisotopic mass330.219482 Da
  • ChemSpider ID22901058

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[(1S,4S,12S,13R,16R,17R)-17-Methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol [ACD/IUPAC Name]
[(1S,4S,12S,13R,16R,17R)-17-Methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol [German] [ACD/IUPAC Name]
[(1S,4S,12S,13R,16R,17R)-17-Méthoxy-12-méthyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadéca-5(9),6-dién-17-yl]méthanol [French] [ACD/IUPAC Name]
108214-28-4 [RN]
16-O-Methylcafestol
MFCD16660342
(3bS,5aS,7R,8R,10aR,10bS)-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-methoxy-10b-methyl-5a,8-methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol
[(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol
[(3bS,5aS,7R,8R,10aR,10bS)-7-Methoxy-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-yl]methanol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 448.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 224.9±28.7 °C
Index of Refraction: 1.575
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1943.01
ACD/KOC (pH 5.5): 7861.16
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1943.01
ACD/KOC (pH 7.4): 7861.16
Polar Surface Area: 43 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 281.4±5.0 cm3

Click to predict properties on the Chemicalize site


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