ChemSpider 2D Image | AM7499 | C24H36O5

AM7499

  • Molecular FormulaC24H36O5
  • Average mass404.540 Da
  • Monoisotopic mass404.256287 Da
  • ChemSpider ID58145086

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxyméthyl)-6,6-diméthyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromén-3-yl]-2-méthylpropanoate de butyle [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-3-acetic acid, 6a,7,8,9,10,10a-hexahydro-1-hydroxy-9-(hydroxymethyl)-α,α,6,6-tetramethyl-, butyl ester, (6aR,9R,10aR)- [ACD/Index Name]
AM7499
Butyl 2-[(6aR,9R,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]-2-methylpropanoate [ACD/IUPAC Name]
Butyl-2-[(6aR,9R,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]-2-methylpropanoat [German] [ACD/IUPAC Name]
1577226-19-7 [RN]
butyl 2-[(6aR,9R,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-2-methylpropanoate
butyl 2-[(6aR,9R,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromen-3-yl]-2-methylpropanoate
compound 3b [PMID: 27367336]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4470925/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 155.3±22.2 °C
Index of Refraction: 1.519
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12657.82
ACD/KOC (pH 5.5): 30063.81
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12556.71
ACD/KOC (pH 7.4): 29823.68
Polar Surface Area: 76 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 370.9±3.0 cm3

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