[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate

C37H70O10 — CID 138285358

About [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate

[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate (PubChem CID 138285358) has the molecular formula C37H70O10 and a molecular weight of 674.96 g/mol. Its IUPAC name is [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 138285358
• Molecular Formula: C37H70O10
• Molecular Weight: 674.96 g/mol
• Exact Mass: 674.50
• IUPAC Name: [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C37H70O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-33(40)46-30(28-44-32(39)25-4-2)29-45-37-36(43)35(42)34(41)31(27-38)47-37/h30-31,34-38,41-43H,3-29H2,1-2H3
• InChIKey: VZJGLEDKFTYNIG-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.96
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate?

The IUPAC name of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate (CID 138285358) is [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate?

The canonical SMILES for [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate?

The InChIKey is VZJGLEDKFTYNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-33(40)46-30(28-44-32(39)25-4-2)29-45-37-36(43)35(42)34(41)31(27-38)47-37/h30-31,34-38,41-43H,3-29H2,1-2H3.

What are the key properties of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate?

[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate has a molecular weight of 674.96 g/mol, XLogP of 6.66, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 138285358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).