ChemSpider 2D Image | (1R,4S,5R)-1,4,5-Trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]-2-cyclohexene-1-carboxylic acid | C17H18O6S

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

  • Molecular FormulaC17H18O6S
  • Average mass350.386 Da
  • Monoisotopic mass350.082397 Da
  • ChemSpider ID25067290

  • 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-carbonsäure [German] [ACD/IUPAC Name]
(1R,4S,5R)-1,4,5-Trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]-2-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
(1r,4s,5r)-1,4,5-Trihydroxy-3-[(5-Methyl-1-Benzothiophen-2-Yl)methoxy]cyclohex-2-Ene-1-Carboxylic Acid
2-Cyclohexene-1-carboxylic acid, 1,4,5-trihydroxy-3-[(5-methylbenzo[b]thien-2-yl)methoxy]-, (1R,4S,5R)- [ACD/Index Name]
Acide (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-méthyl-1-benzothiophén-2-yl)méthoxy]-2-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
CB6

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

Density: 1.5±0.1 g/cm3
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: 1.709
Molar Refractivity: 89.7±0.4 cm3
#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: 135 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 82.4±5.0 dyne/cm
Molar Volume: 229.8±5.0 cm3

Click to predict properties on the Chemicalize site


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