[3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate

C24H40O13 — CID 22890126

About [3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate

[3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate (PubChem CID 22890126) has the molecular formula C24H40O13 and a molecular weight of 536.57 g/mol. Its IUPAC name is [3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate.

Molecular Properties

• Compound Name: [3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate
• PubChem CID: 22890126
• Molecular Formula: C24H40O13
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.25
• IUPAC Name: [3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate
• SMILES: CCCCCC(=O)OC1C(OC(C)=O)C(COC(C)=O)OC(OCC(O)C(O)CO)C1OC(=O)CCC
• InChI: InChI=1S/C24H40O13/c1-5-7-8-10-20(31)36-22-21(34-15(4)27)18(13-32-14(3)26)35-24(23(22)37-19(30)9-6-2)33-12-17(29)16(28)11-25/h16-18,21-25,28-29H,5-13H2,1-4H3
• InChIKey: DUXGEMYKZPUJNL-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 184.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate?

The IUPAC name of [3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate (CID 22890126) is [3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate.

What is the SMILES notation for [3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate?

The canonical SMILES for [3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate is CCCCCC(=O)OC1C(OC(C)=O)C(COC(C)=O)OC(OCC(O)C(O)CO)C1OC(=O)CCC.

What is the InChIKey of [3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate?

The InChIKey is DUXGEMYKZPUJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O13/c1-5-7-8-10-20(31)36-22-21(34-15(4)27)18(13-32-14(3)26)35-24(23(22)37-19(30)9-6-2)33-12-17(29)16(28)11-25/h16-18,21-25,28-29H,5-13H2,1-4H3.

What are the key properties of [3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate?

[3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate has a molecular weight of 536.57 g/mol, XLogP of 0.14, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate is sourced from PubChem (CID 22890126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).