ChemSpider 2D Image | O~15~-[9a-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl]retinoic acid | C42H56O8

O15-[9a-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl]retinoic acid

  • Molecular FormulaC42H56O8
  • Average mass688.889 Da
  • Monoisotopic mass688.397522 Da
  • ChemSpider ID3752128

More details:

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

O15-[9a-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl]retinoic acid [ACD/IUPAC Name]
O15-[9a-Acétoxy-4a,7b-dihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulén-9-yl]rétinoïque acide [French] [ACD/IUPAC Name]
Retinoic acid, O15-[9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 784.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.1±6.0 kJ/mol
Flash Point: 231.2±26.4 °C
Index of Refraction: 1.592
Molar Refractivity: 192.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 8.45
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 936797.75
ACD/LogD (pH 7.4): 8.45
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 936659.94
Polar Surface Area: 130 Å2
Polarizability: 76.4±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 569.4±5.0 cm3

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