ChemSpider 2D Image | Methyl (3R,4S,4aS)-4,8-dihydroxy-3-methyl-9-oxo-2,3,4,9-tetrahydro-4aH-xanthene-4a-carboxylate | C16H16O6

Methyl (3R,4S,4aS)-4,8-dihydroxy-3-methyl-9-oxo-2,3,4,9-tetrahydro-4aH-xanthene-4a-carboxylate

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID35516634

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4S,4aS)-4,8-Dihydroxy-3-méthyl-9-oxo-2,3,4,9-tétrahydro-4aH-xanthène-4a-carboxylate de méthyle [French] [ACD/IUPAC Name]
4aH-Xanthene-4a-carboxylic acid, 2,3,4,9-tetrahydro-4,8-dihydroxy-3-methyl-9-oxo-, methyl ester, (3R,4S,4aS)- [ACD/Index Name]
Methyl (3R,4S,4aS)-4,8-dihydroxy-3-methyl-9-oxo-2,3,4,9-tetrahydro-4aH-xanthene-4a-carboxylate [ACD/IUPAC Name]
Methyl-(3R,4S,4aS)-4,8-dihydroxy-3-methyl-9-oxo-2,3,4,9-tetrahydro-4aH-xanthen-4a-carboxylat [German] [ACD/IUPAC Name]
Blennolide H

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

Density: 1.4±0.1 g/cm3
Boiling Point: 514.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 192.9±23.6 °C
Index of Refraction: 1.631
Molar Refractivity: 75.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.54
ACD/KOC (pH 5.5): 793.67
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 31.70
ACD/KOC (pH 7.4): 316.32
Polar Surface Area: 93 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 211.7±5.0 cm3

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