ChemSpider 2D Image | thaimoluccensin A | C27H36O8

thaimoluccensin A

  • Molecular FormulaC27H36O8
  • Average mass488.570 Da
  • Monoisotopic mass488.241028 Da
  • ChemSpider ID26632706

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

{(1S,2R)-2-[(1S,4aR,5R,6R,8aS)-1-(3-Furyl)-4a,5-dihydroxy-5,8a-diméthyl-3-oxooctahydro-1H-isochromén-6-yl]-2,6,6-triméthyl-5-oxo-3-cyclohexén-1-yl}acétate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-acetic acid, 2-[(1S,4aR,5R,6R,8aS)-1-(3-furanyl)octahydro-4a,5-dihydroxy-5,8a-dimethyl-3-oxo-1H-2-benzopyran-6-yl]-2,6,6-trimethyl-5-oxo-, methyl ester, (1S,2R)- [ACD/Index Name]
Methyl {(1S,2R)-2-[(1S,4aR,5R,6R,8aS)-1-(3-furyl)-4a,5-dihydroxy-5,8a-dimethyl-3-oxooctahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxo-3-cyclohexen-1-yl}acetate [ACD/IUPAC Name]
Methyl-{(1S,2R)-2-[(1S,4aR,5R,6R,8aS)-1-(3-furyl)-4a,5-dihydroxy-5,8a-dimethyl-3-oxooctahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxo-3-cyclohexen-1-yl}acetat [German] [ACD/IUPAC Name]
thaimoluccensin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1808135/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 609.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 322.2±31.5 °C
Index of Refraction: 1.541
Molar Refractivity: 125.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.88
ACD/KOC (pH 5.5): 749.68
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.88
ACD/KOC (pH 7.4): 749.67
Polar Surface Area: 123 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 399.1±3.0 cm3

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