4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

C37H66O8 — CID 14608520

About 4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (PubChem CID 14608520) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is 4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: 4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 14608520
• Molecular Formula: C37H66O8
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.48
• IUPAC Name: 4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCC(O)C1CCC(C2CC(O)C(C(O)CCCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1
• InChI: InChI=1S/C37H66O8/c1-3-4-5-6-7-11-14-17-20-30(39)33-22-23-34(44-33)35-26-32(41)36(45-35)31(40)21-18-15-12-9-8-10-13-16-19-29(38)25-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3
• InChIKey: NNTXABWKPQWPML-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of 4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (CID 14608520) is 4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for 4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for 4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCC(O)C1CCC(C2CC(O)C(C(O)CCCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1.

What is the InChIKey of 4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

The InChIKey is NNTXABWKPQWPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O8/c1-3-4-5-6-7-11-14-17-20-30(39)33-22-23-34(44-33)35-26-32(41)36(45-35)31(40)21-18-15-12-9-8-10-13-16-19-29(38)25-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3.

What are the key properties of 4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 638.93 g/mol, XLogP of 6.83, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 14608520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).