[(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate

C33H56O6 — CID 157002510

About [(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate

[(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate (PubChem CID 157002510) has the molecular formula C33H56O6 and a molecular weight of 548.81 g/mol. Its IUPAC name is [(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
• PubChem CID: 157002510
• Molecular Formula: C33H56O6
• Molecular Weight: 548.81 g/mol
• Exact Mass: 548.41
• IUPAC Name: [(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
• SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC
• InChI: InChI=1S/C33H56O6/c1-3-5-7-9-12-17-21-25-32(35)37-27-29(34)28-38-33(36)26-22-18-14-11-13-16-20-24-31-30(39-31)23-19-15-10-8-6-4-2/h11,14-16,19-20,29-31,34H,3-10,12-13,17-18,21-28H2,1-2H3/b14-11-,19-15-,20-16-/t29-,30?,31?/m1/s1
• InChIKey: MZUPYIQUEVCZPZ-YFMBPVJYSA-N
• XLogP: 7.93
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.81
LogP ≤ 5	7.93
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 [(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate?

The IUPAC name of [(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate (CID 157002510) is [(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate.

What is the SMILES notation for [(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate?

The canonical SMILES for [(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate is CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC.

What is the InChIKey of [(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate?

The InChIKey is MZUPYIQUEVCZPZ-YFMBPVJYSA-N. The full InChI is InChI=1S/C33H56O6/c1-3-5-7-9-12-17-21-25-32(35)37-27-29(34)28-38-33(36)26-22-18-14-11-13-16-20-24-31-30(39-31)23-19-15-10-8-6-4-2/h11,14-16,19-20,29-31,34H,3-10,12-13,17-18,21-28H2,1-2H3/b14-11-,19-15-,20-16-/t29-,30?,31?/m1/s1.

What are the key properties of [(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate?

[(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate has a molecular weight of 548.81 g/mol, XLogP of 7.93, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate is sourced from PubChem (CID 157002510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).