7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C22H33FO5S — CID 45380613

IUPAC7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H33FO5S/c23-18-8-5-6-9-21(18)29-14-15(24)11-12-17-16(19(25)13-20(17)26)7-3-1-2-4-10-22(27)28/h5-6,8-9,15-17,19-20,24-26H,1-4,7,10-14H2,(H,27,28)/t15-,16-,17-,19+,20-/m1/s1
InChIKeyQUKPIZUVCZLSFZ-RISVGRPXSA-N
MW428.57 g/mol
LogP3.84
Rot. Bonds13

About 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 45380613) has the molecular formula C22H33FO5S and a molecular weight of 428.57 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID45380613
Molecular FormulaC22H33FO5S
Molecular Weight428.57 g/mol
Exact Mass428.20
IUPAC Name7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H33FO5S/c23-18-8-5-6-9-21(18)29-14-15(24)11-12-17-16(19(25)13-20(17)26)7-3-1-2-4-10-22(27)28/h5-6,8-9,15-17,19-20,24-26H,1-4,7,10-14H2,(H,27,28)/t15-,16-,17-,19+,20-/m1/s1
InChIKeyQUKPIZUVCZLSFZ-RISVGRPXSA-N
XLogP3.84
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 45380613) is 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is QUKPIZUVCZLSFZ-RISVGRPXSA-N. The full InChI is InChI=1S/C22H33FO5S/c23-18-8-5-6-9-21(18)29-14-15(24)11-12-17-16(19(25)13-20(17)26)7-3-1-2-4-10-22(27)28/h5-6,8-9,15-17,19-20,24-26H,1-4,7,10-14H2,(H,27,28)/t15-,16-,17-,19+,20-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 428.57 g/mol, XLogP of 3.84, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 45380613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).