propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate

C25H44O5 — CID 90962047

About propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate

propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate (PubChem CID 90962047) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate.

Molecular Properties

• Compound Name: propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
• PubChem CID: 90962047
• Molecular Formula: C25H44O5
• Molecular Weight: 424.62 g/mol
• Exact Mass: 424.32
• IUPAC Name: propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
• SMILES: CCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C25H44O5/c1-4-5-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-6-7-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/t21-,22-,23+,24-/m1/s1
• InChIKey: KUDDDQAQHZTPCR-JLLPCOHGSA-N
• XLogP: 5.12
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate?

The IUPAC name of propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate (CID 90962047) is propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate.

What is the SMILES notation for propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate?

The canonical SMILES for propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate is CCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O.

What is the InChIKey of propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate?

The InChIKey is KUDDDQAQHZTPCR-JLLPCOHGSA-N. The full InChI is InChI=1S/C25H44O5/c1-4-5-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-6-7-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/t21-,22-,23+,24-/m1/s1.

What are the key properties of propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate?

propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate has a molecular weight of 424.62 g/mol, XLogP of 5.12, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate is sourced from PubChem (CID 90962047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).