ChemSpider 2D Image | (3S,6S,6'S,7R)-6,7-Dihydroxy-6',7-dimethyl-1,3',4',5,5',6,6',7-octahydrospiro[isochromene-3,2'-pyran]-8(4H)-one | C15H22O5

(3S,6S,6'S,7R)-6,7-Dihydroxy-6',7-dimethyl-1,3',4',5,5',6,6',7-octahydrospiro[isochromene-3,2'-pyran]-8(4H)-one

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID23340872

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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(3S,6S,6'S,7R)-6,7-Dihydroxy-6',7-dimethyl-1,3',4',5,5',6,6',7-octahydrospiro[isochromene-3,2'-pyran]-8(4H)-on [German] [ACD/IUPAC Name]
(3S,6S,6'S,7R)-6,7-Dihydroxy-6',7-dimethyl-1,3',4',5,5',6,6',7-octahydrospiro[isochromene-3,2'-pyran]-8(4H)-one [ACD/IUPAC Name]
(3S,6S,6'S,7R)-6,7-Dihydroxy-6',7-diméthyl-1,3',4',5,5',6,6',7-octahydrospiro[isochromene-3,2'-pyran]-8(4H)-one [French] [ACD/IUPAC Name]
Spiro[3H-2-benzopyran-3,2'-[2H]pyran]-8(4H)-one, 1,3',4',5,5',6,6',7-octahydro-6,7-dihydroxy-6',7-dimethyl-, (3S,6S,6'S,7R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465048/
Pestafolide A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 462.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.4±6.0 kJ/mol
Flash Point: 171.6±22.2 °C
Index of Refraction: 1.566
Molar Refractivity: 71.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.66
ACD/KOC (pH 5.5): 104.76
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.66
ACD/KOC (pH 7.4): 104.76
Polar Surface Area: 76 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 219.0±5.0 cm3

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