2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid

C27H44O6 — CID 162943045

About 2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid

2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid (PubChem CID 162943045) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
• PubChem CID: 162943045
• Molecular Formula: C27H44O6
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.31
• IUPAC Name: 2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
• SMILES: CCCCCCCCC[C@H](O)C[C@H]1C[C@@H](O)C/C(C)=C\C/C=C\C/C(CC(=O)O)=C/C(=O)O1
• InChI: InChI=1S/C27H44O6/c1-3-4-5-6-7-8-12-15-23(28)19-25-20-24(29)16-21(2)13-10-9-11-14-22(17-26(30)31)18-27(32)33-25/h9,11,13,18,23-25,28-29H,3-8,10,12,14-17,19-20H2,1-2H3,(H,30,31)/b11-9-,21-13-,22-18-/t23-,24-,25-/m0/s1
• InChIKey: OJPUZRWFAWDJHP-CTSTXGISSA-N
• XLogP: 5.63
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
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 2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid?

The IUPAC name of 2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid (CID 162943045) is 2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid.

What is the SMILES notation for 2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid?

The canonical SMILES for 2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid is CCCCCCCCC[C@H](O)C[C@H]1C[C@@H](O)C/C(C)=C\C/C=C\C/C(CC(=O)O)=C/C(=O)O1.

What is the InChIKey of 2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid?

The InChIKey is OJPUZRWFAWDJHP-CTSTXGISSA-N. The full InChI is InChI=1S/C27H44O6/c1-3-4-5-6-7-8-12-15-23(28)19-25-20-24(29)16-21(2)13-10-9-11-14-22(17-26(30)31)18-27(32)33-25/h9,11,13,18,23-25,28-29H,3-8,10,12,14-17,19-20H2,1-2H3,(H,30,31)/b11-9-,21-13-,22-18-/t23-,24-,25-/m0/s1.

What are the key properties of 2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid?

2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid has a molecular weight of 464.64 g/mol, XLogP of 5.63, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid is sourced from PubChem (CID 162943045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).