ChemSpider 2D Image | 2-[(1R,5S,7R,8S,10S)-5,10-Dimethyl-4-oxo-11-oxatricyclo[6.2.1.0~1,5~]undec-7-yl]acrylic acid | C15H20O4

2-[(1R,5S,7R,8S,10S)-5,10-Dimethyl-4-oxo-11-oxatricyclo[6.2.1.01,5]undec-7-yl]acrylic acid

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID29814899

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1H-3a,6-Epoxyazulene-7-acetic acid, octahydro-4,8a-dimethyl-α-methylene-1-oxo-, (3aR,4S,6S,7R,8aS)- [ACD/Index Name]
2-[(1R,5S,7R,8S,10S)-5,10-Dimethyl-4-oxo-11-oxatricyclo[6.2.1.01,5]undec-7-yl]acrylic acid [ACD/IUPAC Name]
2-[(1R,5S,7R,8S,10S)-5,10-Dimethyl-4-oxo-11-oxatricyclo[6.2.1.01,5]undec-7-yl]acrylsäure [German] [ACD/IUPAC Name]
Acide 2-[(1R,5S,7R,8S,10S)-5,10-diméthyl-4-oxo-11-oxatricyclo[6.2.1.01,5]undéc-7-yl]acrylique [French] [ACD/IUPAC Name]
2-[(1R,5S,7R,8S,10S)-5,10-dimethyl-4-oxo-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]prop-2-enoic acid
6617-14-7 [RN]
Ambrosic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4473325/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 461.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±6.0 kJ/mol
Flash Point: 173.7±18.1 °C
Index of Refraction: 1.548
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.64
ACD/LogD (pH 7.4): -1.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 215.2±5.0 cm3

Click to predict properties on the Chemicalize site


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