ChemSpider 2D Image | (3S,4E)-3-(alpha-D-Glucopyranosyloxy)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoic acid | C23H30O12

(3S,4E)-3-(α-D-Glucopyranosyloxy)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoic acid

  • Molecular FormulaC23H30O12
  • Average mass498.477 Da
  • Monoisotopic mass498.173737 Da
  • ChemSpider ID28499556
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3S,4E)-3-(α-D-Glucopyranosyloxy)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoic acid [ACD/IUPAC Name]
(3S,4E)-3-(α-D-Glucopyranosyloxy)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexensäure [German] [ACD/IUPAC Name]
4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-3-(α-D-glucopyranosyloxy)-4-methyl-, (3S,4E)- [ACD/Index Name]
Acide (3S,4E)-3-(α-D-glucopyranosyloxy)-6-(4-hydroxy-6-méthoxy-7-méthyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-méthyl-4-hexénoïque [French] [ACD/IUPAC Name]
penicacid B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 869.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.4±3.0 kJ/mol
Flash Point: 296.8±27.8 °C
Index of Refraction: 1.638
Molar Refractivity: 117.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.02
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.47
ACD/LogD (pH 7.4): -2.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 81.9±5.0 dyne/cm
Molar Volume: 326.6±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement