ChemSpider 2D Image | (3E)-4-[2-(Hydroxymethyl)-6,6-dimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl beta-D-glucopyranoside | C19H30O8

(3E)-4-[2-(Hydroxymethyl)-6,6-dimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl β-D-glucopyranoside

  • Molecular FormulaC19H30O8
  • Average mass386.437 Da
  • Monoisotopic mass386.194061 Da
  • ChemSpider ID68048309

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3E)-4-[2-(Hydroxymethyl)-6,6-dimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(3E)-4-[2-(Hydroxymethyl)-6,6-dimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 4-[(1E)-3-(β-D-glucopyranosyloxy)-1-buten-1-yl]-3-(hydroxymethyl)-5,5-dimethyl- [ACD/Index Name]
β-D-Glucopyranoside de (3E)-4-[2-(hydroxyméthyl)-6,6-diméthyl-4-oxo-2-cyclohexén-1-yl]-3-butén-2-yle [French] [ACD/IUPAC Name]
3-(Hydroxymethyl)-4-[3-(β-D-glucopyranosyloxy)-1-butenyl]-5,5-dimethyl-2-cyclohexene-1-one
3-(hydroxymethyl)-5,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Compound NP-016596

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 213.0±25.0 °C
Index of Refraction: 1.579
Molar Refractivity: 96.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.82
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.82
Polar Surface Area: 137 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 290.8±5.0 cm3

Click to predict properties on the Chemicalize site


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