ChemSpider 2D Image | (2S)-1-[(1R,2S)-1,11-Dihydroxy-2-isopropenyl-5-methyl-12-oxo-1,2,3,12-tetrahydropyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methyl-2-butanyl acetate | C27H30O8

(2S)-1-[(1R,2S)-1,11-Dihydroxy-2-isopropenyl-5-methyl-12-oxo-1,2,3,12-tetrahydropyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methyl-2-butanyl acetate

  • Molecular FormulaC27H30O8
  • Average mass482.522 Da
  • Monoisotopic mass482.194061 Da
  • ChemSpider ID26630441

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-1-[(1R,2S)-1,11-Dihydroxy-2-isopropenyl-5-methyl-12-oxo-1,2,3,12-tetrahydropyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methyl-2-butanyl acetate [ACD/IUPAC Name]
(2S)-1-[(1R,2S)-1,11-Dihydroxy-2-isopropenyl-5-methyl-12-oxo-1,2,3,12-tetrahydropyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methyl-2-butanyl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S)-1-[(1R,2S)-1,11-dihydroxy-2-isopropényl-5-méthyl-12-oxo-1,2,3,12-tétrahydropyrano[3,2-a]xanthén-8-yl]-3-hydroxy-3-méthyl-2-butanyle [French] [ACD/IUPAC Name]
Pyrano[3,2-a]xanthen-12(1H)-one, 8-[(2S)-2-(acetyloxy)-3-hydroxy-3-methylbutyl]-2,3-dihydro-1,11-dihydroxy-5-methyl-2-(1-methylethenyl)-, (1R,2S)- [ACD/Index Name]
emerixanthone D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 692.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 231.4±25.0 °C
Index of Refraction: 1.611
Molar Refractivity: 126.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 537.52
ACD/KOC (pH 5.5): 3109.98
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 176.63
ACD/KOC (pH 7.4): 1021.92
Polar Surface Area: 123 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 365.5±3.0 cm3

Click to predict properties on the Chemicalize site


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