7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid

C22H35ClO3S — CID 134147021

IUPAC7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid
SMILESCCCCCC(O)c1ccc([C@H]2CC[C@@H](Cl)[C@@H]2CCCCCCC(=O)O)s1
InChIInChI=1S/C22H35ClO3S/c1-2-3-6-10-19(24)21-15-14-20(27-21)17-12-13-18(23)16(17)9-7-4-5-8-11-22(25)26/h14-19,24H,2-13H2,1H3,(H,25,26)/t16-,17+,18-,19?/m1/s1
InChIKeyFQVZCNUEXWRBSW-MHYDHLEJSA-N
MW415.04 g/mol
LogP6.89
Rot. Bonds13

About 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid

7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid (PubChem CID 134147021) has the molecular formula C22H35ClO3S and a molecular weight of 415.04 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid
PubChem CID134147021
Molecular FormulaC22H35ClO3S
Molecular Weight415.04 g/mol
Exact Mass414.20
IUPAC Name7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid
SMILESCCCCCC(O)c1ccc([C@H]2CC[C@@H](Cl)[C@@H]2CCCCCCC(=O)O)s1
InChIInChI=1S/C22H35ClO3S/c1-2-3-6-10-19(24)21-15-14-20(27-21)17-12-13-18(23)16(17)9-7-4-5-8-11-22(25)26/h14-19,24H,2-13H2,1H3,(H,25,26)/t16-,17+,18-,19?/m1/s1
InChIKeyFQVZCNUEXWRBSW-MHYDHLEJSA-N
XLogP6.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.04
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid (CID 134147021) is 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid is CCCCCC(O)c1ccc([C@H]2CC[C@@H](Cl)[C@@H]2CCCCCCC(=O)O)s1.
What is the InChIKey of 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid?
The InChIKey is FQVZCNUEXWRBSW-MHYDHLEJSA-N. The full InChI is InChI=1S/C22H35ClO3S/c1-2-3-6-10-19(24)21-15-14-20(27-21)17-12-13-18(23)16(17)9-7-4-5-8-11-22(25)26/h14-19,24H,2-13H2,1H3,(H,25,26)/t16-,17+,18-,19?/m1/s1.
What are the key properties of 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid?
7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid has a molecular weight of 415.04 g/mol, XLogP of 6.89, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 134147021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).