[(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate

C41H72O6 — CID 157003918

About [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate

[(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate (PubChem CID 157003918) has the molecular formula C41H72O6 and a molecular weight of 661.02 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate
• PubChem CID: 157003918
• Molecular Formula: C41H72O6
• Molecular Weight: 661.02 g/mol
• Exact Mass: 660.53
• IUPAC Name: [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate
• SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H72O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-40(43)45-36-37(35-42)46-41(44)34-30-26-22-19-20-24-28-32-39-38(47-39)31-27-23-10-8-6-4-2/h19,22-24,27-28,37-39,42H,3-18,20-21,25-26,29-36H2,1-2H3/b22-19-,27-23-,28-24-/t37-,38?,39?/m0/s1
• InChIKey: AWYAUXVAAJDMLR-WHZCMKPUSA-N
• XLogP: 11.05
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.02
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate (CID 157003918) is [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate is CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate?

The InChIKey is AWYAUXVAAJDMLR-WHZCMKPUSA-N. The full InChI is InChI=1S/C41H72O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-40(43)45-36-37(35-42)46-41(44)34-30-26-22-19-20-24-28-32-39-38(47-39)31-27-23-10-8-6-4-2/h19,22-24,27-28,37-39,42H,3-18,20-21,25-26,29-36H2,1-2H3/b22-19-,27-23-,28-24-/t37-,38?,39?/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate?

[(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate has a molecular weight of 661.02 g/mol, XLogP of 11.05, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 157003918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).