ChemSpider 2D Image | (1R,4S,5R)-3-(benzo[b]thiophen-5-yl)methoxy-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate | C25H22O6S2

(1R,4S,5R)-3-(benzo[b]thiophen-5-yl)methoxy-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate

  • Molecular FormulaC25H22O6S2
  • Average mass482.569 Da
  • Monoisotopic mass482.085785 Da
  • ChemSpider ID26627662

  • 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-5-ylmethoxy)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-2-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4S,5R)-3-(1-Benzothiophen-5-ylmethoxy)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-2-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
(1R,4S,5R)-3-(benzo[b]thiophen-5-yl)methoxy-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate
2-Cyclohexene-1-carboxylic acid, 3-(benzo[b]thien-5-ylmethoxy)-2-(benzo[b]thien-5-ylmethyl)-1,4,5-trihydroxy-, (1R,4S,5R)- [ACD/Index Name]
Acide (1R,4S,5R)-3-(1-benzothiophén-5-ylméthoxy)-2-(1-benzothiophén-5-ylméthyl)-1,4,5-trihydroxy-2-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
(1r,4s,5r)-3-(1-Benzothiophen-5-Ylmethoxy)-2-(1-Benzothiophen-5-Ylmethyl)-1,4,5-Trihydroxy-Cyclohex-2-Ene-1-Carboxylic Acid
CB7

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

Density: 1.5±0.1 g/cm3
Boiling Point: 797.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 436.2±32.9 °C
Index of Refraction: 1.772
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 4.23
ACD/KOC (pH 5.5): 12.11
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 3.46
Polar Surface Area: 164 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 87.5±5.0 dyne/cm
Molar Volume: 312.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement