ChemSpider 2D Image | (2R,3aR,5R,6S)-2-(4-Hydroxy-3-methoxyphenyl)-5,6,7-trimethyl-3,3a,5,6-tetrahydro-2H-pyrano[2,3,4-de]chromen-8-ol | C21H24O5

(2R,3aR,5R,6S)-2-(4-Hydroxy-3-methoxyphenyl)-5,6,7-trimethyl-3,3a,5,6-tetrahydro-2H-pyrano[2,3,4-de]chromen-8-ol

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID40256567

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3aR,5R,6S)-2-(4-Hydroxy-3-methoxyphenyl)-5,6,7-trimethyl-3,3a,5,6-tetrahydro-2H-pyrano[2,3,4-de]chromen-8-ol [German] [ACD/IUPAC Name]
(2R,3aR,5R,6S)-2-(4-Hydroxy-3-methoxyphenyl)-5,6,7-trimethyl-3,3a,5,6-tetrahydro-2H-pyrano[2,3,4-de]chromen-8-ol [ACD/IUPAC Name]
(2R,3aR,5R,6S)-2-(4-Hydroxy-3-méthoxyphényl)-5,6,7-triméthyl-3,3a,5,6-tétrahydro-2H-pyrano[2,3,4-de]chromén-8-ol [French] [ACD/IUPAC Name]
2H-Pyrano[2,3,4-de]-1-benzopyran-8-ol, 3,3a,5,6-tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-5,6,7-trimethyl-, (2R,3aR,5R,6S)- [ACD/Index Name]
Citrifelin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 274.8±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 339.88
ACD/KOC (pH 5.5): 2256.91
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 337.67
ACD/KOC (pH 7.4): 2242.24
Polar Surface Area: 68 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 291.3±3.0 cm3

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