ChemSpider 2D Image | (2R,3S,4aS,10bS)-2-[(4-Chlorophenoxy)methyl]-7-methoxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene-3-carboxylic acid | C23H25ClO6

(2R,3S,4aS,10bS)-2-[(4-Chlorophenoxy)methyl]-7-methoxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene-3-carboxylic acid

  • Molecular FormulaC23H25ClO6
  • Average mass432.894 Da
  • Monoisotopic mass432.133972 Da
  • ChemSpider ID68414840

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3S,4aS,10bS)-2-[(4-Chlorophenoxy)methyl]-7-methoxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene-3-carboxylic acid [ACD/IUPAC Name]
(2R,3S,4aS,10bS)-2-[(4-Chlorphenoxy)methyl]-7-methoxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-3-carbonsäure [German] [ACD/IUPAC Name]
2H,5H-Pyrano[3,2-c][1]benzopyran-3-carboxylic acid, 2-[(4-chlorophenoxy)methyl]-3,4,4a,10b-tetrahydro-7-methoxy-5,5-dimethyl-, (2R,3S,4aS,10bS)- [ACD/Index Name]
Acide (2R,3S,4aS,10bS)-2-[(4-chlorophénoxy)méthyl]-7-méthoxy-5,5-diméthyl-3,4,4a,10b-tétrahydro-2H,5H-pyrano[3,2-c]chromène-3-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 300.5±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 146.81
ACD/KOC (pH 5.5): 463.52
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 2.72
ACD/KOC (pH 7.4): 8.60
Polar Surface Area: 74 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 346.4±3.0 cm3

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