ChemSpider 2D Image | (1R,2S)-8-[(S)-[(2S)-3,3-Dimethyl-2-oxiranyl](methoxy)methyl]-1,11-dihydroxy-2-isopropenyl-5-methyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one | C26H28O7

(1R,2S)-8-[(S)-[(2S)-3,3-Dimethyl-2-oxiranyl](methoxy)methyl]-1,11-dihydroxy-2-isopropenyl-5-methyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one

  • Molecular FormulaC26H28O7
  • Average mass452.496 Da
  • Monoisotopic mass452.183502 Da
  • ChemSpider ID24716760

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S)-8-[(S)-[(2S)-3,3-Dimethyl-2-oxiranyl](methoxy)methyl]-1,11-dihydroxy-2-isopropenyl-5-methyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-on [German] [ACD/IUPAC Name]
(1R,2S)-8-[(S)-[(2S)-3,3-Dimethyl-2-oxiranyl](methoxy)methyl]-1,11-dihydroxy-2-isopropenyl-5-methyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one [ACD/IUPAC Name]
(1R,2S)-8-[(S)-[(2S)-3,3-Diméthyl-2-oxiranyl](méthoxy)méthyl]-1,11-dihydroxy-2-isopropényl-5-méthyl-2,3-dihydropyrano[3,2-a]xanthén-12(1H)-one [French] [ACD/IUPAC Name]
Pyrano[3,2-a]xanthen-12(1H)-one, 8-[(S)-[(2S)-3,3-dimethyloxiranyl]methoxymethyl]-2,3-dihydro-1,11-dihydroxy-5-methyl-2-(1-methylethenyl)-, (1R,2S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL515370/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 617.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 208.1±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 285.07
ACD/KOC (pH 5.5): 1971.72
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 81.29
ACD/KOC (pH 7.4): 562.23
Polar Surface Area: 98 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 343.9±3.0 cm3

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