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ChemSpider 2D Image | Specioside | C24H28O12

Specioside

  • Molecular FormulaC24H28O12
  • Average mass508.472 Da
  • Monoisotopic mass508.158081 Da
  • ChemSpider ID10122977

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(4-hydroxyphenyl)acrylate [ACD/IUPAC Name]
(1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl-(2E)-3-(4-hydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxyphényl)acrylate de (1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-glucopyranosyloxy)-1a-(hydroxyméthyl)-1a,1b,2,5a,6,6a-hexahydrooxiréno[4,5]cyclopenta[1,2-c]pyran-6-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (1aS,1bS,2S,5aR,6S,6aS)-2-(β-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E)- [ACD/Index Name]
72514-90-0 [RN]
Specioside
β-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)-6-(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
[72514-90-0] [RN]
MFCD20261068

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

Density: 1.6±0.1 g/cm3
Boiling Point: 777.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.7±3.0 kJ/mol
Flash Point: 266.0±26.4 °C
Index of Refraction: 1.691
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -2.35
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.82
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.80
Polar Surface Area: 188 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 91.1±5.0 dyne/cm
Molar Volume: 312.4±5.0 cm3

Click to predict properties on the Chemicalize site


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