ChemSpider 2D Image | Methyl (6E,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-6,7-dihydrocyclopenta[c]pyran-5-carboxylate | C22H30O5

Methyl (6E,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-6,7-dihydrocyclopenta[c]pyran-5-carboxylate

  • Molecular FormulaC22H30O5
  • Average mass374.471 Da
  • Monoisotopic mass374.209320 Da
  • ChemSpider ID24687509
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6E,7R)-7-Hydroxy-3,7-diméthyl-6-[(3S)-3-méthyl-2-oxononylidène]-6,7-dihydrocyclopenta[c]pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-5-carboxylic acid, 6,7-dihydro-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-, methyl ester, (6E,7R)- [ACD/Index Name]
Methyl (6E,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-6,7-dihydrocyclopenta[c]pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(6E,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononyliden]-6,7-dihydrocyclopenta[c]pyran-5-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 562.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 192.0±23.6 °C
Index of Refraction: 1.541
Molar Refractivity: 103.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.99
ACD/KOC (pH 5.5): 1695.89
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.98
ACD/KOC (pH 7.4): 1695.84
Polar Surface Area: 73 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 329.3±5.0 cm3

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