ChemSpider 2D Image | (3aS,4R,9bR)-2,2-Difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol | C20H20F2O4

(3aS,4R,9bR)-2,2-Difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

  • Molecular FormulaC20H20F2O4
  • Average mass362.367 Da
  • Monoisotopic mass362.132965 Da
  • ChemSpider ID24682221

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,4R,9bR)-2,2-Difluor-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol [German] [ACD/IUPAC Name]
(3aS,4R,9bR)-2,2-Difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol [ACD/IUPAC Name]
(3aS,4R,9bR)-2,2-Difluoro-4-(4-hydroxyphényl)-6-(méthoxyméthyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromén-8-ol [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-8-ol, 2,2-difluoro-1,2,3,3a,4,9b-hexahydro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-, (3aS,4R,9bR)- [ACD/Index Name]
(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-ol
(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0²,⁶]trideca-1(9),10,12-trien-12-ol
3AS
A/C-ring modified benzopyran scaffold, 4a

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

Density: 1.4±0.1 g/cm3
Boiling Point: 520.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 224.3±26.6 °C
Index of Refraction: 1.615
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 181.99
ACD/KOC (pH 5.5): 1443.24
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.74
ACD/KOC (pH 7.4): 1433.29
Polar Surface Area: 59 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 261.0±5.0 cm3

Click to predict properties on the Chemicalize site


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