ChemSpider 2D Image | Integric acid | C25H34O6

Integric acid

  • Molecular FormulaC25H34O6
  • Average mass430.534 Da
  • Monoisotopic mass430.235535 Da
  • ChemSpider ID28533018

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,4R,7S,8aR)-4-{[(2E,4S)-2,4-Dimethyl-2-octenoyl]oxy}-8a-methyl-6-oxo-7-(3-oxo-1-propen-2-yl)-1,2,3,4,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
(1S,4R,7S,8aR)-4-{[(2E,4S)-2,4-Dimethyl-2-octenoyl]oxy}-8a-methyl-6-oxo-7-(3-oxo-1-propen-2-yl)-1,2,3,4,6,7,8,8a-octahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 4-[[(2E,4S)-2,4-dimethyl-1-oxo-2-octen-1-yl]oxy]-7-(1-formylethenyl)-1,2,3,4,6,7,8,8a-octahydro-8a-methyl-6-oxo-, (1S,4R,7S,8aR)- [ACD/Index Name]
Acide (1S,4R,7S,8aR)-4-{[(2E,4S)-2,4-diméthyl-2-octenoyl]oxy}-8a-méthyl-6-oxo-7-(3-oxo-1-propén-2-yl)-1,2,3,4,6,7,8,8a-octahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]
Integric acid
(1S,4R,7S,8aR)-4-{[(2E,4S)-2,4-dimethyloct-2-enoyl]oxy}-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 597.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 196.8±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 116.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 51.04
ACD/KOC (pH 5.5): 242.71
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.12
Polar Surface Area: 98 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 376.3±5.0 cm3

Click to predict properties on the Chemicalize site


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