[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate

C42H78O7 — CID 57060578

About [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate

[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate (PubChem CID 57060578) has the molecular formula C42H78O7 and a molecular weight of 695.08 g/mol. Its IUPAC name is [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
• PubChem CID: 57060578
• Molecular Formula: C42H78O7
• Molecular Weight: 695.08 g/mol
• Exact Mass: 694.57
• IUPAC Name: [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H78O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)48-38(35-43)42-41(37(44)36-47-42)49-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37-38,41-44H,3-16,18,20-36H2,1-2H3/t37-,38+,41+,42+/m0/s1
• InChIKey: IMCRZQPSDNKFAB-NJYHNNHUSA-N
• XLogP: 10.86
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.08
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	2
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 [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate?

The IUPAC name of [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate (CID 57060578) is [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate.

What is the SMILES notation for [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate?

The canonical SMILES for [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate is CCCCCCCCC=CCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate?

The InChIKey is IMCRZQPSDNKFAB-NJYHNNHUSA-N. The full InChI is InChI=1S/C42H78O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)48-38(35-43)42-41(37(44)36-47-42)49-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37-38,41-44H,3-16,18,20-36H2,1-2H3/t37-,38+,41+,42+/m0/s1.

What are the key properties of [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate?

[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate has a molecular weight of 695.08 g/mol, XLogP of 10.86, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate is sourced from PubChem (CID 57060578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).