ChemSpider 2D Image | (3aR,7R,7aS)-7-Hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid | C10H14O5

(3aR,7R,7aS)-7-Hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid

  • Molecular FormulaC10H14O5
  • Average mass214.215 Da
  • Monoisotopic mass214.084122 Da
  • ChemSpider ID28424504

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aR,7R,7aS)-7-Hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-carbonsäure [German] [ACD/IUPAC Name]
(3aR,7R,7aS)-7-Hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-, (3aR,7R,7aS)- [ACD/Index Name]
Acide (3aR,7R,7aS)-7-hydroxy-2,2-diméthyl-3a,6,7,7a-tétrahydro-1,3-benzodioxole-5-carboxylique [French] [ACD/IUPAC Name]
(3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-2H-1,3-benzodioxole-5-carboxylic acid
183075-03-8 [RN]
3,4-O-Isopropylidene shikimic acid
7-Hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-benzo[1,3]dioxole-5-carboxylic acid
MFCD17214943

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

Density: 1.3±0.1 g/cm3
Boiling Point: 404.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.9±6.0 kJ/mol
Flash Point: 162.8±22.2 °C
Index of Refraction: 1.533
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.19
ACD/LogD (pH 7.4): -2.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 161.7±3.0 cm3

Click to predict properties on the Chemicalize site


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