[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate

C38H68O8 — CID 54675977

About [(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate

[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate (PubChem CID 54675977) has the molecular formula C38H68O8 and a molecular weight of 652.95 g/mol. Its IUPAC name is [(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
• PubChem CID: 54675977
• Molecular Formula: C38H68O8
• Molecular Weight: 652.95 g/mol
• Exact Mass: 652.49
• IUPAC Name: [(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](O)C1OC(=O)C(OC(=O)CCCCCCCCCCCCCCC)=C1O
• InChI: InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-31-32(39)36-35(42)37(38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36?/m0/s1
• InChIKey: TUYRNAGGIJZRNM-URKOMERPSA-N
• XLogP: 10.09
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.95
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate?

The IUPAC name of [(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate (CID 54675977) is [(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate.

What is the SMILES notation for [(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate?

The canonical SMILES for [(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)C1OC(=O)C(OC(=O)CCCCCCCCCCCCCCC)=C1O.

What is the InChIKey of [(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate?

The InChIKey is TUYRNAGGIJZRNM-URKOMERPSA-N. The full InChI is InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-31-32(39)36-35(42)37(38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36?/m0/s1.

What are the key properties of [(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate?

[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate has a molecular weight of 652.95 g/mol, XLogP of 10.09, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate is sourced from PubChem (CID 54675977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).