ChemSpider 2D Image | (5Z)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-4-(3-thienyloxy)-1-buten-1-yl]cyclopentyl}-5-heptenoic acid | C20H28O6S

(5Z)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-4-(3-thienyloxy)-1-buten-1-yl]cyclopentyl}-5-heptenoic acid

  • Molecular FormulaC20H28O6S
  • Average mass396.498 Da
  • Monoisotopic mass396.160645 Da
  • ChemSpider ID27471547

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5Z)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-4-(3-thienyloxy)-1-buten-1-yl]cyclopentyl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-4-(3-thienyloxy)-1-buten-1-yl]cyclopentyl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-(3-thienyloxy)-1-buten-1-yl]cyclopentyl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-(3-thiényloxy)-1-butén-1-yl]cyclopentyl}-5-hepténoïque [French] [ACD/IUPAC Name]
Tiaprost [INN]
UNII-98E50HHH7M

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

Density: 1.3±0.1 g/cm3
Boiling Point: 613.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 324.8±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 27.83
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 299.2±3.0 cm3

Click to predict properties on the Chemicalize site


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