ChemSpider 2D Image | (2E)-3-[(3aS,4S,5R,7aS)-7a-Hydroxy-5-isopropyl-3-oxooctahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)acrylic acid | C15H22O6

(2E)-3-[(3aS,4S,5R,7aS)-7a-Hydroxy-5-isopropyl-3-oxooctahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)acrylic acid

  • Molecular FormulaC15H22O6
  • Average mass298.332 Da
  • Monoisotopic mass298.141632 Da
  • ChemSpider ID23550612

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E)-3-[(3aS,4S,5R,7aS)-7a-Hydroxy-5-isopropyl-3-oxooctahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)acrylic acid [ACD/IUPAC Name]
(2E)-3-[(3aS,4S,5R,7aS)-7a-Hydroxy-5-isopropyl-3-oxooctahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-(hydroxymethyl)-3-[(3aS,4S,5R,7aS)-octahydro-7a-hydroxy-5-(1-methylethyl)-3-oxo-4-isobenzofuranyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[(3aS,4S,5R,7aS)-7a-hydroxy-5-isopropyl-3-oxooctahydro-2-benzofuran-4-yl]-2-(hydroxyméthyl)acrylique [French] [ACD/IUPAC Name]
(E)-2-(Hydroxymethyl)-3-[(3aα)-3-oxo-5β-isopropyl-7aα-hydroxyoctahydroisobenzofuran-4α-yl]acrylic acid
(E)-3-[(3aS,4S,5R,7aS)-7a-hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid
192818-49-8 [RN]
Hydroheptelidic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 565.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.6±6.0 kJ/mol
Flash Point: 211.4±23.6 °C
Index of Refraction: 1.613
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.21
ACD/LogD (pH 7.4): -2.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 216.4±3.0 cm3

Click to predict properties on the Chemicalize site


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