ChemSpider 2D Image | (3S,4E)-6-(4,6-Dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-hydroxy-4-methyl-4-hexenoic acid | C18H22O7

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

  • Molecular FormulaC18H22O7
  • Average mass350.363 Da
  • Monoisotopic mass350.136566 Da
  • ChemSpider ID28524698

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S,4E)-6-(4,6-Dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-hydroxy-4-methyl-4-hexenoic acid [ACD/IUPAC Name]
(3S,4E)-6-(4,6-Dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-hydroxy-4-methyl-4-hexensäure [German] [ACD/IUPAC Name]
4-Hexenoic acid, 6-(1,3-dihydro-4,6-dimethoxy-7-methyl-3-oxo-5-isobenzofuranyl)-3-hydroxy-4-methyl-, (3S,4E)- [ACD/Index Name]
Acide (3S,4E)-6-(4,6-diméthoxy-7-méthyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-hydroxy-4-méthyl-4-hexénoïque [French] [ACD/IUPAC Name]
penicacid A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 228.9±25.0 °C
Index of Refraction: 1.572
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.35
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 271.6±3.0 cm3

Click to predict properties on the Chemicalize site


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