ChemSpider 2D Image | 3-Hydroxy-2,2-bis(hydroxymethyl)propyl 7-{(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl}heptanoate | C28H42O8S

3-Hydroxy-2,2-bis(hydroxymethyl)propyl 7-{(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl}heptanoate

  • Molecular FormulaC28H42O8S
  • Average mass538.693 Da
  • Monoisotopic mass538.260010 Da
  • ChemSpider ID32697720

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-Hydroxy-2,2-bis(hydroxymethyl)propyl 7-{(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl}heptanoate [ACD/IUPAC Name]
3-Hydroxy-2,2-bis(hydroxymethyl)propyl-7-{(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl}heptanoat [German] [ACD/IUPAC Name]
7-{(1R,2R,3R,5S)-2-[(3R)-3-(1-Benzothiophén-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl}heptanoate de 3-hydroxy-2,2-bis(hydroxyméthyl)propyle [French] [ACD/IUPAC Name]
955005-63-7 [RN]
Cyclopentaneheptanoic acid, 2-[(3R)-3-benzo[b]thien-2-yl-3-hydroxypropyl]-3,5-dihydroxy-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester, (1R,2R,3R,5S)- [ACD/Index Name]
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
Cyclopentaneheptanoic acid, 2-((3R)-3-benzo(b)thien-2-yl-3-hydroxypropyl)-3,5-dihydroxy-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester, (1R,2R,3R,5S)-

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

54923Z352W [DBID]
AR-102 [DBID]
UNII:54923Z352W [DBID]
UNII-54923Z352W [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 738.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 400.6±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 144.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.69
ACD/KOC (pH 5.5): 841.82
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.69
ACD/KOC (pH 7.4): 841.82
Polar Surface Area: 176 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 418.0±3.0 cm3

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