ChemSpider 2D Image | methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | C17H24O10

methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC17H24O10
  • Average mass388.366 Da
  • Monoisotopic mass388.136932 Da
  • ChemSpider ID24539988

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

24512-63-8 [RN]
Geniposide
methyl (1S,4aS,7aR)-1-[(4S,5S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yloxy)]-7-(hydroxymethyl)-1,5,4a,7a-tetrahydro-4aH-cyclopenta[1,2-d]pyran-4-carboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 641.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.5±6.0 kJ/mol
Flash Point: 231.5±25.0 °C
Index of Refraction: 1.621
Molar Refractivity: 88.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.92
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.14
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.14
Polar Surface Area: 155 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 76.8±5.0 dyne/cm
Molar Volume: 251.8±5.0 cm3

Click to predict properties on the Chemicalize site


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