2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid

C18H33FO4 — CID 54180804

IUPAC2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid
SMILESCCCC(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCC(F)C(=O)O
InChIInChI=1S/C18H33FO4/c1-2-6-14(20)11-9-13-10-12-17(21)15(13)7-4-3-5-8-16(19)18(22)23/h13-17,20-21H,2-12H2,1H3,(H,22,23)/t13-,14?,15+,16?,17-/m0/s1
InChIKeyPBQRIFDOGPTCLM-VMNICZJSSA-N
MW332.46 g/mol
LogP3.69
Rot. Bonds12

About 2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid

2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid (PubChem CID 54180804) has the molecular formula C18H33FO4 and a molecular weight of 332.46 g/mol. Its IUPAC name is 2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid
PubChem CID54180804
Molecular FormulaC18H33FO4
Molecular Weight332.46 g/mol
Exact Mass332.24
IUPAC Name2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid
SMILESCCCC(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCC(F)C(=O)O
InChIInChI=1S/C18H33FO4/c1-2-6-14(20)11-9-13-10-12-17(21)15(13)7-4-3-5-8-16(19)18(22)23/h13-17,20-21H,2-12H2,1H3,(H,22,23)/t13-,14?,15+,16?,17-/m0/s1
InChIKeyPBQRIFDOGPTCLM-VMNICZJSSA-N
XLogP3.69
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.69
H-Bond Donors ≤ 53
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 2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid?
The IUPAC name of 2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid (CID 54180804) is 2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid.
What is the SMILES notation for 2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid?
The canonical SMILES for 2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid is CCCC(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCC(F)C(=O)O.
What is the InChIKey of 2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid?
The InChIKey is PBQRIFDOGPTCLM-VMNICZJSSA-N. The full InChI is InChI=1S/C18H33FO4/c1-2-6-14(20)11-9-13-10-12-17(21)15(13)7-4-3-5-8-16(19)18(22)23/h13-17,20-21H,2-12H2,1H3,(H,22,23)/t13-,14?,15+,16?,17-/m0/s1.
What are the key properties of 2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid?
2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid has a molecular weight of 332.46 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyhexyl)cyclopentyl]heptanoic acid is sourced from PubChem (CID 54180804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).