ChemSpider 2D Image | {(1R,2R)-2-Hydroxy-2-[(1E,3R)-3-hydroxy-1-buten-1-yl]-1,3-dimethyl-5-oxo-3-cyclohexen-1-yl}methyl beta-D-glucopyranoside | C19H30O9

{(1R,2R)-2-Hydroxy-2-[(1E,3R)-3-hydroxy-1-buten-1-yl]-1,3-dimethyl-5-oxo-3-cyclohexen-1-yl}methyl β-D-glucopyranoside

  • Molecular FormulaC19H30O9
  • Average mass402.436 Da
  • Monoisotopic mass402.188995 Da
  • ChemSpider ID95502794

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

{(1R,2R)-2-Hydroxy-2-[(1E,3R)-3-hydroxy-1-buten-1-yl]-1,3-dimethyl-5-oxo-3-cyclohexen-1-yl}methyl β-D-glucopyranoside [ACD/IUPAC Name]
{(1R,2R)-2-Hydroxy-2-[(1E,3R)-3-hydroxy-1-buten-1-yl]-1,3-dimethyl-5-oxo-3-cyclohexen-1-yl}methyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 5-[(β-D-glucopyranosyloxy)methyl]-4-hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,5-dimethyl-, (4R,5R)- [ACD/Index Name]
β-D-Glucopyranoside de {(1R,2R)-2-hydroxy-2-[(1E,3R)-3-hydroxy-1-butén-1-yl]-1,3-diméthyl-5-oxo-3-cyclohexén-1-yl}méthyle [French] [ACD/IUPAC Name]
(1R,6R,9R)-6,9,11-Trihydroxy-4,7-megastigmadien-3-one 11-O-glucoside
(1R,6R,9R)-6,9,11-Trihydroxy-4-megastigmen-3-one 11-O-β-D-glucopyranoside
(4R,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
289914-68-7 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 640.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.4±6.0 kJ/mol
Flash Point: 223.9±25.0 °C
Index of Refraction: 1.598
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -2.19
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.43
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.43
Polar Surface Area: 157 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 287.9±5.0 cm3

Click to predict properties on the Chemicalize site


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