ChemSpider 2D Image | (2R)-2-(2-Carboxyethyl)-6-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | C22H20O7

(2R)-2-(2-Carboxyethyl)-6-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

  • Molecular FormulaC22H20O7
  • Average mass396.390 Da
  • Monoisotopic mass396.120911 Da
  • ChemSpider ID35035870

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-(2-Carboxyethyl)-6-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yliden]methyl}-2,3-dihydro-1,4-benzodioxin-5-carbonsäure [German] [ACD/IUPAC Name]
(2R)-2-(2-Carboxyethyl)-6-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid [ACD/IUPAC Name]
(2r)-2-(3-Hydroxy-3-Oxopropyl)-6-[(E)-[(2s)-2-Oxidanyl-2,3-Dihydroinden-1-Ylidene]methyl]-2,3-Dihydro-1,4-Benzodioxine-5-Carboxylic Acid
1,4-Benzodioxin-2-propanoic acid, 5-carboxy-6-[(E)-[(2S)-2,3-dihydro-2-hydroxy-1H-inden-1-ylidene]methyl]-2,3-dihydro-, (2R)- [ACD/Index Name]
Acide (2R)-2-(2-carboxyéthyl)-6-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-indén-1-ylidène]méthyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylique [French] [ACD/IUPAC Name]
EE2

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

Density: 1.5±0.1 g/cm3
Boiling Point: 667.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 237.9±25.0 °C
Index of Refraction: 1.685
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.46
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 71.0±3.0 dyne/cm
Molar Volume: 273.4±3.0 cm3

Click to predict properties on the Chemicalize site


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