[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

C29H54O7 — CID 157005278

About [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (PubChem CID 157005278) has the molecular formula C29H54O7 and a molecular weight of 514.74 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
• PubChem CID: 157005278
• Molecular Formula: C29H54O7
• Molecular Weight: 514.74 g/mol
• Exact Mass: 514.39
• IUPAC Name: [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
• SMILES: CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC
• InChI: InChI=1S/C29H54O7/c1-3-5-7-9-12-15-19-26(31)27(32)20-16-13-10-14-18-22-29(34)36-25(23-30)24-35-28(33)21-17-11-8-6-4-2/h12,15,25-27,30-32H,3-11,13-14,16-24H2,1-2H3/b15-12-/t25-,26-,27-/m0/s1
• InChIKey: VVIFSARANRPVQE-PTUZYTQWSA-N
• XLogP: 5.77
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.74
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (CID 157005278) is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The canonical SMILES for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The InChIKey is VVIFSARANRPVQE-PTUZYTQWSA-N. The full InChI is InChI=1S/C29H54O7/c1-3-5-7-9-12-15-19-26(31)27(32)20-16-13-10-14-18-22-29(34)36-25(23-30)24-35-28(33)21-17-11-8-6-4-2/h12,15,25-27,30-32H,3-11,13-14,16-24H2,1-2H3/b15-12-/t25-,26-,27-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate has a molecular weight of 514.74 g/mol, XLogP of 5.77, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is sourced from PubChem (CID 157005278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).