7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid

C20H36O4 — CID 3082469

IUPAC7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC[C@H](O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h16-18,21H,2-15H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1
InChIKeyPOFQOMOFTOFTNO-OKZBNKHCSA-N
MW340.50 g/mol
LogP4.73
Rot. Bonds14

About 7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 3082469) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID3082469
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC[C@H](O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h16-18,21H,2-15H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1
InChIKeyPOFQOMOFTOFTNO-OKZBNKHCSA-N
XLogP4.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.73
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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Related Compounds

Dihydroprostaglandin E1
CID 161273
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]heptanoic acid
CID 5311239
13,14-dihydro-15-keto-PGE1
CID 165284
13,14-dihydro-15-keto-PGF1alpha
CID 16061100
Rosaprostol
CID 6917723
7-[3-Hydroxy-2-(3-hydroxyoctyl)-5-oxocyclopentyl]heptanoic acid
CID 1428
6,15-diketo-13,14-dihydroprostaglandin F1alpha
CID 174013
7-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 10405773
Rosaprostol sodium
CID 23663949
Heptadecanoic acid, 8-acetyl-12-hydroxy-
CID 12042400
12-Hydroxy-8-(hydroxymethyl)heptadecanoic acid
CID 20322214
8-Acetyl-12-hydroxynonadecanoic acid
CID 20322218

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid (CID 3082469) is 7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid is CCCCC[C@H](O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is POFQOMOFTOFTNO-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h16-18,21H,2-15H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1.
What are the key properties of 7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 340.50 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 3082469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).