ChemSpider 2D Image | [(6aR,10aR)-3-(Adamantan-1-yl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]methyl pivalate | C31H42O4

[(6aR,10aR)-3-(Adamantan-1-yl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]methyl pivalate

  • Molecular FormulaC31H42O4
  • Average mass478.663 Da
  • Monoisotopic mass478.308319 Da
  • ChemSpider ID29403806

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

[(6aR,10aR)-3-(Adamantan-1-yl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]methyl pivalate [ACD/IUPAC Name]
[(6aR,10aR)-3-(Adamantan-1-yl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]methylpivalat [German] [ACD/IUPAC Name]
Pivalate de [(6aR,10aR)-3-(adamantan-1-yl)-1-hydroxy-6,6-diméthyl-6a,7,10,10a-tétrahydro-6H-benzo[c]chromén-9-yl]méthyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, [(6aR,10aR)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-tricyclo[3.3.1.13,7]dec-1-yl-6H-dibenzo[b,d]pyran-9-yl]methyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 546.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 169.4±23.6 °C
Index of Refraction: 1.562
Molar Refractivity: 137.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 8.24
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 723802.50
ACD/LogD (pH 7.4): 8.24
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 720137.13
Polar Surface Area: 56 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 423.5±3.0 cm3

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