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

(3E)-4-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl β-D-glucopyranoside

  • Molecular FormulaC19H30O8
  • Average mass386.437 Da
  • Monoisotopic mass386.194061 Da
  • ChemSpider ID22912768

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3E)-4-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(3E)-4-[(1S)-1-Hydroxy-2,6,6-trimethyl-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]-4-hydroxy-3,5,5-trimethyl-, (4S)- [ACD/Index Name]
β-D-Glucopyranoside de (3E)-4-[(1S)-1-hydroxy-2,6,6-triméthyl-4-oxo-2-cyclohexén-1-yl]-3-butén-2-yle [French] [ACD/IUPAC Name]
(4S)-4-Hydroxy-3,5,5-trimethyl-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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.9±6.0 kJ/mol
Flash Point: 207.8±23.6 °C
Index of Refraction: 1.580
Molar Refractivity: 96.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.98
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.63
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.63
Polar Surface Area: 137 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 290.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement