ChemSpider 2D Image | (3R)-3-[(1R,3aS,4Z,7aR)-4-{(2E)-2-[(3R,5S)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]butanoic acid | C23H34O4

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

  • Molecular FormulaC23H34O4
  • Average mass374.514 Da
  • Monoisotopic mass374.245697 Da
  • ChemSpider ID32699558

  • 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,4Z,7aR)-4-{(2E)-2-[(3R,5S)-3,5-Dihydroxy-2-methylencyclohexyliden]ethyliden}-7a-methyloctahydro-1H-inden-1-yl]butansäure [German] [ACD/IUPAC Name]
(3R)-3-[(1R,3aS,4Z,7aR)-4-{(2E)-2-[(3R,5S)-3,5-Dihydroxy-2-methylencyclohexyliden]ethyliden}-7a-methyloctahydro-1H-inden-1-yl]butansäure (non-preferred name) [German] [ACD/IUPAC Name]
(3R)-3-[(1R,3aS,4Z,7aR)-4-{(2E)-2-[(3R,5S)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]butanoic acid [ACD/IUPAC Name]
(3R)-3-[(1R,3aS,4Z,7aR)-4-{(2E)-2-[(3R,5S)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]butanoic acid (non-preferred name) [ACD/IUPAC Name]
1H-Indene-1-propanoic acid, 4-[(2E)-2-[(3R,5S)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-β,7a-dimethyl-, (βR,1R,3aS,4Z,7aR)- [ACD/Index Name]
Acide (3R)-3-[(1R,3aS,4Z,7aR)-4-{(2E)-2-[(3R,5S)-3,5-dihydroxy-2-méthylènecyclohexylidène]éthylidène}-7a-méthyloctahydro-1H-indén-1-yl]butanoïque [French] [ACD/IUPAC Name]
Acide (3R)-3-[(1R,3aS,4Z,7aR)-4-{(2E)-2-[(3R,5S)-3,5-dihydroxy-2-méthylènecyclohexylidène]éthylidène}-7a-méthyloctahydro-1H-indén-1-yl]butanoïque (non-preferred name) [French] [ACD/IUPAC Name]
calcitroic acid

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

Density: 1.2±0.1 g/cm3
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: 1.568
Molar Refractivity: 105.9±0.4 cm3
#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: 78 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 323.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement