ChemSpider 2D Image | (1r,4s,5r)-3-(Benzo[b]thiophen-2-Yl)methoxy-1,4,5-Trihydroxy-2-(Thien-2-Yl)methylcyclohex-2-En-1-Carboxylate | C21H20O6S2

(1r,4s,5r)-3-(Benzo[b]thiophen-2-Yl)methoxy-1,4,5-Trihydroxy-2-(Thien-2-Yl)methylcyclohex-2-En-1-Carboxylate

  • Molecular FormulaC21H20O6S2
  • Average mass432.510 Da
  • Monoisotopic mass432.070129 Da
  • ChemSpider ID26627707
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,4S,5R)-3-(1-Benzothiophen-2-ylmethoxy)-1,4,5-trihydroxy-2-(2-thienylmethyl)-2-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4S,5R)-3-(1-Benzothiophen-2-ylmethoxy)-1,4,5-trihydroxy-2-(2-thienylmethyl)-2-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
(1r,4s,5r)-3-(Benzo[b]thiophen-2-Yl)methoxy-1,4,5-Trihydroxy-2-(Thien-2-Yl)methylcyclohex-2-En-1-Carboxylate
2-Cyclohexene-1-carboxylic acid, 3-(benzo[b]thien-2-ylmethoxy)-1,4,5-trihydroxy-2-(2-thienylmethyl)-, (1R,4S,5R)- [ACD/Index Name]
Acide (1R,4S,5R)-3-(1-benzothiophén-2-ylméthoxy)-1,4,5-trihydroxy-2-(2-thiénylméthyl)-2-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
CB8

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 736.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 399.0±32.9 °C
Index of Refraction: 1.738
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.61
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 85.6±5.0 dyne/cm
Molar Volume: 279.2±5.0 cm3

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