ChemSpider 2D Image | (2S,3E)-4-[(1R)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)]-beta-D-glucopyranoside | C30H48O17

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

  • Molecular FormulaC30H48O17
  • Average mass680.692 Da
  • Monoisotopic mass680.289124 Da
  • ChemSpider ID4952768

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(2S,3E)-4-[(1R)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl β-D-glucopyranosyl-(1->3)-[β-D-xylopyranosyl-(1->2)]-β-D-glucopyranoside [ACD/IUPAC Name]
(2S,3E)-4-[(1R)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl-β-D-glucopyranosyl-(1->3)-[β-D-xylopyranosyl-(1->2)]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 4-[(1E,3S)-3-[[O-β-D-glucopyranosyl-(1->3)-O-[β-D-xylopyranosyl-(1->2)]-β-D-glucopyranosyl]oxy]-1-buten-1-yl]-4-hydroxy-3,5,5-trimethyl-, (4R)- [ACD/Index Name]
β-D-Glucopyranosyl-(1->3)-[β-D-xylopyranosyl-(1->2)]-β-D-glucopyranoside de (2S,3E)-4-[(1R)-1-hydroxy-2,6,6-triméthyl-4-oxo-2-cyclohexén-1-yl]-3-butén-2-yle [French] [ACD/IUPAC Name]
(4R)-4-Hydroxy-4-[(E,3S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
141947-49-1 [RN]
2-Cyclohexen-1-one, 4-(3-((O-β-D-glucopyranosyl-(1-4)-O-β-D-xylopyranosyl-(1-6)-β-D-glucopyranosyl)oxy)-1-butenyl)-4-hydroxy-3,5,5-trimethyl-, (R-(R*,S*-(E)))-
Vomifoliol 9-O-glucopyranosyl-4-O-xylopyranosyl-6-O-glucopyranoside
Vomifoliol-glu-xyl-glu

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

Density: 1.5±0.1 g/cm3
Boiling Point: 919.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.8±6.0 kJ/mol
Flash Point: 290.2±27.8 °C
Index of Refraction: 1.628
Molar Refractivity: 158.0±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.45
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.45
Polar Surface Area: 275 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 83.1±5.0 dyne/cm
Molar Volume: 445.3±5.0 cm3

Click to predict properties on the Chemicalize site


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