ChemSpider 2D Image | (1?(R*),2?,5?)-6,6-difluoro-1-(3-hydroxyoctyl)-3-oxo-bicyclo(3.1.0)hexane-2-heptanoic acid | C21H34F2O4

(1?(R*),2?,5?)-6,6-difluoro-1-(3-hydroxyoctyl)-3-oxo-bicyclo(3.1.0)hexane-2-heptanoic acid

  • Molecular FormulaC21H34F2O4
  • Average mass388.489 Da
  • Monoisotopic mass388.242523 Da
  • ChemSpider ID52084073

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1?(R*),2?,5?)-6,6-difluoro-1-(3-hydroxyoctyl)-3-oxo-bicyclo(3.1.0)hexane-2-heptanoic acid
62411-24-9 [RN]
7-{(1R,2S,5S)-6,6-Difluor-1-[(3R)-3-hydroxyoctyl]-3-oxobicyclo[3.1.0]hex-2-yl}heptansäure [German] [ACD/IUPAC Name]
7-{(1R,2S,5S)-6,6-Difluoro-1-[(3R)-3-hydroxyoctyl]-3-oxobicyclo[3.1.0]hex-2-yl}heptanoic acid [ACD/IUPAC Name]
Acide 7-{(1R,2S,5S)-6,6-difluoro-1-[(3R)-3-hydroxyoctyl]-3-oxobicyclo[3.1.0]hex-2-yl}heptanoïque [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexane-2-heptanoic acid, 6,6-difluoro-1-[(3R)-3-hydroxyoctyl]-3-oxo-, (1R,2S,5S)- [ACD/Index Name]
6,6-DIFLUORO-1-(3-HYDROXYOCTYL)-3-OXO-BICYCLO(3.1.0)HEXANE-2-HEPTANOIC ACID, (1α(R*),2β,5α)-

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

48RTP2403U [DBID]
UNII:48RTP2403U [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.4±6.0 kJ/mol
Flash Point: 264.5±30.1 °C
Index of Refraction: 1.497
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 48.03
ACD/KOC (pH 5.5): 329.40
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.28
Polar Surface Area: 75 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 337.4±5.0 cm3

Click to predict properties on the Chemicalize site


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