8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid

C₁₈H₃₀O₅ — CID 131839842

About 8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid

8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid (PubChem CID 131839842) has the molecular formula C₁₈H₃₀O₅ and a molecular weight of 326.43 g/mol. Its IUPAC name is 8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid.

Molecular Properties

• Compound Name: 8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid
• PubChem CID: 131839842
• Molecular Formula: C₁₈H₃₀O₅
• Molecular Weight: 326.43 g/mol
• Exact Mass: 326.21
• IUPAC Name: 8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid
• SMILES: CC[C@H](O)/C=C/[C@H]1C(=O)C[C@@H](O)[C@H]1CCCCCCCC(=O)O
• InChI: InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+/m0/s1
• InChIKey: MUKVIZSNYWHGCM-YXMOKRPYSA-N
• XLogP: 2.69
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.43
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid?

The IUPAC name of 8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid (CID 131839842) is 8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid.

What is the SMILES notation for 8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid?

The canonical SMILES for 8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid is CC[C@H](O)/C=C/[C@H]1C(=O)C[C@@H](O)[C@H]1CCCCCCCC(=O)O.

What is the InChIKey of 8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid?

The InChIKey is MUKVIZSNYWHGCM-YXMOKRPYSA-N. The full InChI is InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+/m0/s1.

What are the key properties of 8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid?

8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid has a molecular weight of 326.43 g/mol, XLogP of 2.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid is sourced from PubChem (CID 131839842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131839842 — identifiers, structure, computed properties (public domain)

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