ChemSpider 2D Image | (2E)-2-(Hydroxymethyl)-3-[(3aS,4S,5R,7aS)-7a-({(2E)-2-(hydroxymethyl)-3-[(4S,5R)-5-isopropyl-3-oxo-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]-2-propenoyl}oxy)-5-isopropyl-3-oxooctahydro-2-benzofuran-4-y l]acrylic acid | C30H40O10

(2E)-2-(Hydroxymethyl)-3-[(3aS,4S,5R,7aS)-7a-({(2E)-2-(hydroxymethyl)-3-[(4S,5R)-5-isopropyl-3-oxo-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]-2-propenoyl}oxy)-5-isopropyl-3-oxooctahydro-2-benzofuran-4-y l]acrylic acid

  • Molecular FormulaC30H40O10
  • Average mass560.633 Da
  • Monoisotopic mass560.262146 Da
  • ChemSpider ID128435946

  • 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

(2E)-2-(Hydroxymethyl)-3-[(3aS,4S,5R,7aS)-7a-({(2E)-2-(hydroxymethyl)-3-[(4S,5R)-5-isopropyl-3-oxo-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]-2-propenoyl}oxy)-5-isopropyl-3-oxooctahydro-2-benzofuran-4-y l]acrylic acid [ACD/IUPAC Name]
(2E)-2-(Hydroxymethyl)-3-[(3aS,4S,5R,7aS)-7a-({(2E)-2-(hydroxymethyl)-3-[(4S,5R)-5-isopropyl-3-oxo-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]-2-propenoyl}oxy)-5-isopropyl-3-oxooctahydro-2-benzofuran-4-y l]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(4S,5R)-1,3,4,5,6,7-hexahydro-5-(1-methylethyl)-3-oxo-4-isobenzofuranyl]-2-(hydroxymethyl)-, (3aS,6R,7S,7aS)-7-[(1E)-2-carboxy-3-hydroxy-1-propen-1-yl]hexahydro-6-(1-methylethyl)- 1-oxo-3a(3H)-isobenzofuranyl ester, (2E)- [ACD/Index Name]
Acide (2E)-2-(hydroxyméthyl)-3-[(3aS,4S,5R,7aS)-7a-({(2E)-2-(hydroxyméthyl)-3-[(4S,5R)-5-isopropyl-3-oxo-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]-2-propenoyl}oxy)-5-isopropyl-3-oxooctahydro-2-benzofur an-4-yl]acrylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 812.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.4±6.0 kJ/mol
Flash Point: 263.3±27.8 °C
Index of Refraction: 1.581
Molar Refractivity: 141.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 13.98
ACD/KOC (pH 5.5): 96.51
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.63
Polar Surface Area: 157 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 425.1±5.0 cm3

Click to predict properties on the Chemicalize site


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