ChemSpider 2D Image | 3'-METHOXYGLABRADIN | C21H22O5

3'-METHOXYGLABRADIN

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID24691936

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-2-methoxy- [ACD/Index Name]
3'-METHOXYGLABRADIN
4-[(3R)-8,8-Dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]-2-methoxy-1,3-benzenediol [ACD/IUPAC Name]
4-[(3R)-8,8-Diméthyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromén-3-yl]-2-méthoxy-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[(3R)-8,8-Dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]-2-methoxy-1,3-benzoldiol [German] [ACD/IUPAC Name]
74046-05-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463948/

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

39OP7EL0PK [DBID]
UNII:39OP7EL0PK [DBID]
UNII-39OP7EL0PK [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 486.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 248.1±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1029.86
ACD/KOC (pH 5.5): 4990.37
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1020.28
ACD/KOC (pH 7.4): 4943.91
Polar Surface Area: 68 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 281.9±3.0 cm3

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