7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid

C25H34O5S — CID 67000883

IUPAC7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1CC[C@@H](O)CCc1cc2ccccc2s1
InChIInChI=1S/C25H34O5S/c26-18(11-13-19-15-17-7-5-6-9-24(17)31-19)12-14-21-20(22(27)16-23(21)28)8-3-1-2-4-10-25(29)30/h5-7,9,15,18,20-22,26-27H,1-4,8,10-14,16H2,(H,29,30)/t18-,20+,21+,22-/m0/s1
InChIKeyGZUHECZBUZYUOA-PDGJWGCVSA-N
MW446.61 g/mol
LogP4.97
Rot. Bonds13

About 7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid

7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid (PubChem CID 67000883) has the molecular formula C25H34O5S and a molecular weight of 446.61 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid
PubChem CID67000883
Molecular FormulaC25H34O5S
Molecular Weight446.61 g/mol
Exact Mass446.21
IUPAC Name7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1CC[C@@H](O)CCc1cc2ccccc2s1
InChIInChI=1S/C25H34O5S/c26-18(11-13-19-15-17-7-5-6-9-24(17)31-19)12-14-21-20(22(27)16-23(21)28)8-3-1-2-4-10-25(29)30/h5-7,9,15,18,20-22,26-27H,1-4,8,10-14,16H2,(H,29,30)/t18-,20+,21+,22-/m0/s1
InChIKeyGZUHECZBUZYUOA-PDGJWGCVSA-N
XLogP4.97
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid
CID 67000609
7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000347
7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid
CID 77165229
7-[(3Z)-2-[6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 22085182
7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 172961845
2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid
CID 144709534
7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 58654714
7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
CID 54558561
7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid
CID 58654676
7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 163637738
7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid
CID 77165238
7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 159222651

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid (CID 67000883) is 7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1CC[C@@H](O)CCc1cc2ccccc2s1.
What is the InChIKey of 7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid?
The InChIKey is GZUHECZBUZYUOA-PDGJWGCVSA-N. The full InChI is InChI=1S/C25H34O5S/c26-18(11-13-19-15-17-7-5-6-9-24(17)31-19)12-14-21-20(22(27)16-23(21)28)8-3-1-2-4-10-25(29)30/h5-7,9,15,18,20-22,26-27H,1-4,8,10-14,16H2,(H,29,30)/t18-,20+,21+,22-/m0/s1.
What are the key properties of 7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid has a molecular weight of 446.61 g/mol, XLogP of 4.97, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 67000883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).