ChemSpider 2D Image | (2S,3aS,9bS)-6-Hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydro-5H-furo[3,2-c]isochromen-5-one | C16H20O7

(2S,3aS,9bS)-6-Hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydro-5H-furo[3,2-c]isochromen-5-one

  • Molecular FormulaC16H20O7
  • Average mass324.326 Da
  • Monoisotopic mass324.120911 Da
  • ChemSpider ID24708644

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3aS,9bS)-6-Hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydro-5H-furo[3,2-c]isochromen-5-on [German] [ACD/IUPAC Name]
(2S,3aS,9bS)-6-Hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydro-5H-furo[3,2-c]isochromen-5-one [ACD/IUPAC Name]
(2S,3aS,9bS)-6-Hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-diméthoxy-2,3,3a,9b-tétrahydro-5H-furo[3,2-c]isochromén-5-one [French] [ACD/IUPAC Name]
5H-Furo[3,2-c][2]benzopyran-5-one, 2,3,3a,9b-tetrahydro-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-, (2S,3aS,9bS)- [ACD/Index Name]
11(R)-hydroxymonocerin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL497860/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 556.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 206.6±23.6 °C
Index of Refraction: 1.564
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.19
ACD/KOC (pH 5.5): 266.60
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.00
ACD/KOC (pH 7.4): 263.57
Polar Surface Area: 94 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 245.1±3.0 cm3

Click to predict properties on the Chemicalize site


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