ChemSpider 2D Image | (2S,3aR,7R,9aS)-2-[(1E)-2,6-Dimethyl-1,5-heptadien-1-yl]-7-hydroxy-3a-methyl-2,3,3a,5,6,7,9,9a-octahydro-8H-furo[3,2-b]chromen-8-one | C21H30O4

(2S,3aR,7R,9aS)-2-[(1E)-2,6-Dimethyl-1,5-heptadien-1-yl]-7-hydroxy-3a-methyl-2,3,3a,5,6,7,9,9a-octahydro-8H-furo[3,2-b]chromen-8-one

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID35516599

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3aR,7R,9aS)-2-[(1E)-2,6-Dimethyl-1,5-heptadien-1-yl]-7-hydroxy-3a-methyl-2,3,3a,5,6,7,9,9a-octahydro-8H-furo[3,2-b]chromen-8-on [German] [ACD/IUPAC Name]
(2S,3aR,7R,9aS)-2-[(1E)-2,6-Dimethyl-1,5-heptadien-1-yl]-7-hydroxy-3a-methyl-2,3,3a,5,6,7,9,9a-octahydro-8H-furo[3,2-b]chromen-8-one [ACD/IUPAC Name]
(2S,3aR,7R,9aS)-2-[(1E)-2,6-Diméthyl-1,5-heptadién-1-yl]-7-hydroxy-3a-méthyl-2,3,3a,5,6,7,9,9a-octahydro-8H-furo[3,2-b]chromén-8-one [French] [ACD/IUPAC Name]
8H-Furo[3,2-b][1]benzopyran-8-one, 2-[(1E)-2,6-dimethyl-1,5-heptadien-1-yl]-2,3,3a,5,6,7,9,9a-octahydro-7-hydroxy-3a-methyl-, (2S,3aR,7R,9aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 167.2±22.2 °C
Index of Refraction: 1.548
Molar Refractivity: 97.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 350.40
ACD/KOC (pH 5.5): 2306.76
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 350.40
ACD/KOC (pH 7.4): 2306.75
Polar Surface Area: 56 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 305.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement