ChemSpider 2D Image | (1R,4S,5R)-1,4,5-Trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]-2-cyclohexene-1-carboxylate | C17H17O6S

(1R,4S,5R)-1,4,5-Trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]-2-cyclohexene-1-carboxylate

  • Molecular FormulaC17H17O6S
  • Average mass349.379 Da
  • Monoisotopic mass349.075134 Da
  • ChemSpider ID34896940

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4S,5R)-1,4,5-Trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
(1R,4S,5R)-1,4,5-Trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
(1R,4S,5R)-1,4,5-Trihydroxy-3-[(5-méthyl-1-benzothiophén-2-yl)méthoxy]-2-cyclohexène-1-carboxylate [French] [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 1,4,5-trihydroxy-3-[(5-methylbenzo[b]thien-2-yl)methoxy]-, ion(1-), (1R,4S,5R)- [ACD/Index Name]

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

Density:
Boiling Point: 666.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 356.7±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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