6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol

C28H58O12 — CID 550069

About 6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol

6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol (PubChem CID 550069) has the molecular formula C28H58O12 and a molecular weight of 586.76 g/mol. Its IUPAC name is 6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol
• PubChem CID: 550069
• Molecular Formula: C28H58O12
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.39
• IUPAC Name: 6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol
• SMILES: OCC(O)C(O)C(O)C(O)COCCCCCCCCCCCCCCCCOCC(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C28H58O12/c29-17-21(31)25(35)27(37)23(33)19-39-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-40-20-24(34)28(38)26(36)22(32)18-30/h21-38H,1-20H2
• InChIKey: VSTXLAWCOXSRJQ-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 220.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol?

The IUPAC name of 6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol (CID 550069) is 6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol?

The canonical SMILES for 6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol is OCC(O)C(O)C(O)C(O)COCCCCCCCCCCCCCCCCOCC(O)C(O)C(O)C(O)CO.

What is the InChIKey of 6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol?

The InChIKey is VSTXLAWCOXSRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O12/c29-17-21(31)25(35)27(37)23(33)19-39-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-40-20-24(34)28(38)26(36)22(32)18-30/h21-38H,1-20H2.

What are the key properties of 6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol?

6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol has a molecular weight of 586.76 g/mol, XLogP of -0.65, 29 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 550069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).