7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C21H27FO4 — CID 22977960

IUPAC7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCc1ccc(F)cc1C=C[C@@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H27FO4/c1-14-8-10-16(22)12-15(14)9-11-18-17(19(23)13-20(18)24)6-4-2-3-5-7-21(25)26/h8-12,17-18,20,24H,2-7,13H2,1H3,(H,25,26)/t17-,18-,20+/m0/s1
InChIKeyQWOXFUACCWMRHH-CMKODMSKSA-N
MW362.44 g/mol
LogP4.14
Rot. Bonds9

About 7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 22977960) has the molecular formula C21H27FO4 and a molecular weight of 362.44 g/mol. Its IUPAC name is 7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID22977960
Molecular FormulaC21H27FO4
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCc1ccc(F)cc1C=C[C@@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H27FO4/c1-14-8-10-16(22)12-15(14)9-11-18-17(19(23)13-20(18)24)6-4-2-3-5-7-21(25)26/h8-12,17-18,20,24H,2-7,13H2,1H3,(H,25,26)/t17-,18-,20+/m0/s1
InChIKeyQWOXFUACCWMRHH-CMKODMSKSA-N
XLogP4.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 22977960) is 7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is Cc1ccc(F)cc1C=C[C@@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is QWOXFUACCWMRHH-CMKODMSKSA-N. The full InChI is InChI=1S/C21H27FO4/c1-14-8-10-16(22)12-15(14)9-11-18-17(19(23)13-20(18)24)6-4-2-3-5-7-21(25)26/h8-12,17-18,20,24H,2-7,13H2,1H3,(H,25,26)/t17-,18-,20+/m0/s1.
What are the key properties of 7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 362.44 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R)-2-[2-(5-fluoro-2-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22977960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).