ChemSpider 2D Image | (6aS,10aS)-1-Hydroxy-6,6-bis[(~2~H_3_)methyl]-3-[(5,5,5-~2~H_3_)pentyl]-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid | C21H19D9O4

(6aS,10aS)-1-Hydroxy-6,6-bis[(2H3)methyl]-3-[(5,5,5-2H3)pentyl]-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid

  • Molecular FormulaC21H19D9O4
  • Average mass353.500 Da
  • Monoisotopic mass353.255249 Da
  • ChemSpider ID107446900

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(6aS,10aS)-1-Hydroxy-6,6-bis[(2H3)methyl]-3-[(5,5,5-2H3)pentyl]-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-9-carbonsäure [German] [ACD/IUPAC Name]
(6aS,10aS)-1-Hydroxy-6,6-bis[(2H3)methyl]-3-[(5,5,5-2H3)pentyl]-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-9-carboxylic acid, 6a,7,8,10a-tetrahydro-1-hydroxy-6,6-di(methyl-d3)-3-(pentyl-5,5,5-d3)-, (6aS,10aS)- [ACD/Index Name]
Acide (6aS,10aS)-1-hydroxy-6,6-bis[(2H3)méthyl]-3-[(5,5,5-2H3)pentyl]-6a,7,8,10a-tétrahydro-6H-benzo[c]chromène-9-carboxylique [French] [ACD/IUPAC Name]
136765-52-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 466.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 158.1±22.2 °C
Index of Refraction: 1.555
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 1786.52
ACD/KOC (pH 5.5): 4068.89
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 28.03
ACD/KOC (pH 7.4): 63.84
Polar Surface Area: 67 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 302.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement