(1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol

C39H78O5 — CID 137348092

About (1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol

(1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol (PubChem CID 137348092) has the molecular formula C39H78O5 and a molecular weight of 627.05 g/mol. Its IUPAC name is (1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol.

Molecular Properties

• Compound Name: (1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol
• PubChem CID: 137348092
• Molecular Formula: C39H78O5
• Molecular Weight: 627.05 g/mol
• Exact Mass: 626.58
• IUPAC Name: (1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol
• SMILES: CCCCCCCCC/C=C/CCCCCC[C@@H](O)OC[C@H](CO)O[C@H](O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,37-42H,3-18,20,22-36H2,1-2H3/b21-19+/t37-,38-,39-/m0/s1
• InChIKey: IYPOYOCNVQYKRB-UUYGCZLBSA-N
• XLogP: 11.32
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 37
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.05
LogP ≤ 5	11.32
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol?

The IUPAC name of (1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol (CID 137348092) is (1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol.

What is the SMILES notation for (1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol?

The canonical SMILES for (1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol is CCCCCCCCC/C=C/CCCCCC[C@@H](O)OC[C@H](CO)O[C@H](O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of (1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol?

The InChIKey is IYPOYOCNVQYKRB-UUYGCZLBSA-N. The full InChI is InChI=1S/C39H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,37-42H,3-18,20,22-36H2,1-2H3/b21-19+/t37-,38-,39-/m0/s1.

What are the key properties of (1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol?

(1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol has a molecular weight of 627.05 g/mol, XLogP of 11.32, 37 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(2S)-1-hydroxy-3-[(E,1S)-1-hydroxyoctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol is sourced from PubChem (CID 137348092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).