Found 1 result

Search term: 78441302 (Found by CSID)
ChemSpider 2D Image | (3aR,5S,7S,9aS)-5-Hydroxy-1-isopropylidene-7-methoxy-3a-methyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-one | C17H24O4

(3aR,5S,7S,9aS)-5-Hydroxy-1-isopropylidene-7-methoxy-3a-methyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-one

  • Molecular FormulaC17H24O4
  • Average mass292.370 Da
  • Monoisotopic mass292.167450 Da
  • ChemSpider ID78441302

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aR,5S,7S,9aS)-5-Hydroxy-1-isopropyliden-7-methoxy-3a-methyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-on [German] [ACD/IUPAC Name]
(3aR,5S,7S,9aS)-5-Hydroxy-1-isopropylidene-7-methoxy-3a-methyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8(1H)-one [ACD/IUPAC Name]
(3aR,5S,7S,9aS)-5-Hydroxy-1-isopropylidène-7-méthoxy-3a-méthyl-2,3,3a,5,6,7,9,9a-octahydrocyclopenta[b]chromén-8(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[e]pyran-8(1H)-one, 2,3,3a,5,6,7,9,9a-octahydro-5-hydroxy-7-methoxy-3a-methyl-1-(1-methylethylidene)-, (3aR,5S,7S,9aS)- [ACD/Index Name]
Guignardone S
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4520242/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 442.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 158.4±22.2 °C
Index of Refraction: 1.548
Molar Refractivity: 78.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.36
ACD/KOC (pH 5.5): 700.99
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.36
ACD/KOC (pH 7.4): 700.99
Polar Surface Area: 56 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 247.4±5.0 cm3

Click to predict properties on the Chemicalize site


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