ChemSpider 2D Image | (3R)-3-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]butanoate | C23H33O4

(3R)-3-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]butanoate

  • Molecular FormulaC23H33O4
  • Average mass373.506 Da
  • Monoisotopic mass373.238434 Da
  • ChemSpider ID26331318
  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3R)-3-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylencyclohexyliden]ethyliden}-7a-methyloctahydro-1H-inden-1-yl]butanoat [German] [ACD/IUPAC Name]
(3R)-3-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]butanoate [ACD/IUPAC Name]
(3R)-3-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-méthylènecyclohexylidène]éthylidène}-7a-méthyloctahydro-1H-indén-1-yl]butanoate [French] [ACD/IUPAC Name]
1H-Indene-1-propanoic acid, 4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-β,7a-dimethyl-, ion(1-), (βR,1R,3aS,4E,7aR)- [ACD/Index Name]
(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oate
calcitroate

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

Density:
Boiling Point: 572.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.6±6.0 kJ/mol
Flash Point: 314.1±26.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 103.90
ACD/KOC (pH 5.5): 552.09
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 8.75
Polar Surface Area: 81 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site






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