[1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate

C31H58O14 — CID 164508673

About [1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate

[1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate (PubChem CID 164508673) has the molecular formula C31H58O14 and a molecular weight of 654.79 g/mol. Its IUPAC name is [1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate.

Molecular Properties

• Compound Name: [1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate
• PubChem CID: 164508673
• Molecular Formula: C31H58O14
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.38
• IUPAC Name: [1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate
• SMILES: CCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CC
• InChI: InChI=1S/C31H58O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-40-17-20(43-23(33)4-2)18-41-30-29(39)27(37)25(35)22(45-30)19-42-31-28(38)26(36)24(34)21(16-32)44-31/h20-22,24-32,34-39H,3-19H2,1-2H3
• InChIKey: ZWJCKQSLAQVKLV-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate (CID 164508673) is [1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate.

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

The canonical SMILES for [1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate is CCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CC.

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

The InChIKey is ZWJCKQSLAQVKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-40-17-20(43-23(33)4-2)18-41-30-29(39)27(37)25(35)22(45-30)19-42-31-28(38)26(36)24(34)21(16-32)44-31/h20-22,24-32,34-39H,3-19H2,1-2H3.

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

[1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate has a molecular weight of 654.79 g/mol, XLogP of 0.28, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate is sourced from PubChem (CID 164508673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).