ChemSpider 2D Image | (6aR)-9-(Hydroxymethyl)-3-(3-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol | C21H30O4

(6aR)-9-(Hydroxymethyl)-3-(3-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID23130147
  • defined stereocentres - 1 of 3 defined stereocentres


More details:






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

(6aR)-9-(Hydroxymethyl)-3-(3-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6aR)-9-(Hydroxymethyl)-3-(3-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6aR)-9-(Hydroxyméthyl)-3-(3-hydroxypentyl)-6,6-diméthyl-6a,7,8,10a-tétrahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-3-propanol, α-ethyl-6a,7,8,10a-tetrahydro-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-, (6aR)- [ACD/Index Name]
9-Hydroxymethyl-3-(3-hydroxy-pentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 482.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 245.6±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1012.51
ACD/KOC (pH 5.5): 4930.11
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1007.68
ACD/KOC (pH 7.4): 4906.58
Polar Surface Area: 70 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 306.2±3.0 cm3

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