7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C21H29FO6S — CID 22802463

IUPAC7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(O)COc1ccc(F)cc1
InChIInChI=1S/C21H29FO6S/c22-14-7-9-16(10-8-14)28-12-15(23)13-29-21-17(18(24)11-19(21)25)5-3-1-2-4-6-20(26)27/h7-10,15,17,19,21,23,25H,1-6,11-13H2,(H,26,27)/t15?,17-,19?,21+/m0/s1
InChIKeyWMKBIEPNADWANT-ZANJPXFNSA-N
MW428.52 g/mol
LogP3.04
Rot. Bonds13

About 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 22802463) has the molecular formula C21H29FO6S and a molecular weight of 428.52 g/mol. Its IUPAC name is 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID22802463
Molecular FormulaC21H29FO6S
Molecular Weight428.52 g/mol
Exact Mass428.17
IUPAC Name7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(O)COc1ccc(F)cc1
InChIInChI=1S/C21H29FO6S/c22-14-7-9-16(10-8-14)28-12-15(23)13-29-21-17(18(24)11-19(21)25)5-3-1-2-4-6-20(26)27/h7-10,15,17,19,21,23,25H,1-6,11-13H2,(H,26,27)/t15?,17-,19?,21+/m0/s1
InChIKeyWMKBIEPNADWANT-ZANJPXFNSA-N
XLogP3.04
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 22802463) is 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(O)COc1ccc(F)cc1.
What is the InChIKey of 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is WMKBIEPNADWANT-ZANJPXFNSA-N. The full InChI is InChI=1S/C21H29FO6S/c22-14-7-9-16(10-8-14)28-12-15(23)13-29-21-17(18(24)11-19(21)25)5-3-1-2-4-6-20(26)27/h7-10,15,17,19,21,23,25H,1-6,11-13H2,(H,26,27)/t15?,17-,19?,21+/m0/s1.
What are the key properties of 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 428.52 g/mol, XLogP of 3.04, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22802463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).