ChemSpider 2D Image | deoxylimonoic acid | C26H32O8

deoxylimonoic acid

  • Molecular FormulaC26H32O8
  • Average mass472.527 Da
  • Monoisotopic mass472.209717 Da
  • ChemSpider ID21864825

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-(3-Furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetic acid [ACD/IUPAC Name]
{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-(3-Furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}essigsäure [German] [ACD/IUPAC Name]
4H-Furo[3,2-c]pyran-3-acetic acid, 3a-[(1R,6S,8aR)-1-(3-furanyl)-3,4,6,7,8,8a-hexahydro-5,8a-dimethyl-3-oxo-1H-2-benzopyran-6-yl]hexahydro-2,2-dimethyl-6-oxo-, (3R,3aR,7aS)- [ACD/Index Name]
Acide {(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-(3-furyl)-5,8a-diméthyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromén-6-yl]-2,2-diméthyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acétique [French] [ACD/IUPAC Name]
deoxylimonoic acid
{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-furan-3-yl-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetic acid
35606-75-8 [RN]
Deoxylimonate
Deoxylimonic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 678.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 364.3±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 7.38
ACD/KOC (pH 5.5): 72.14
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 112 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 358.7±5.0 cm3

Click to predict properties on the Chemicalize site


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