[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate

C35H64O10 — CID 138223361

About [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate

[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate (PubChem CID 138223361) has the molecular formula C35H64O10 and a molecular weight of 644.89 g/mol. Its IUPAC name is [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate
• PubChem CID: 138223361
• Molecular Formula: C35H64O10
• Molecular Weight: 644.89 g/mol
• Exact Mass: 644.45
• IUPAC Name: [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(C)=O)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C35H64O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(38)44-29(26-42-28(2)37)27-43-35-34(41)33(40)32(39)30(25-36)45-35/h12-13,29-30,32-36,39-41H,3-11,14-27H2,1-2H3/b13-12-
• InChIKey: NWCKERDUKZXGNL-SEYXRHQNSA-N
• XLogP: 5.66
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.89
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The IUPAC name of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate (CID 138223361) is [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The canonical SMILES for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(C)=O)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The InChIKey is NWCKERDUKZXGNL-SEYXRHQNSA-N. The full InChI is InChI=1S/C35H64O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(38)44-29(26-42-28(2)37)27-43-35-34(41)33(40)32(39)30(25-36)45-35/h12-13,29-30,32-36,39-41H,3-11,14-27H2,1-2H3/b13-12-.

What are the key properties of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate has a molecular weight of 644.89 g/mol, XLogP of 5.66, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 138223361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).