2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one

C37H66O8 — CID 157009862

About 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one

2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one (PubChem CID 157009862) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one
• PubChem CID: 157009862
• Molecular Formula: C37H66O8
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.48
• IUPAC Name: 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one
• SMILES: CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)C(O)CCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1
• InChI: InChI=1S/C37H66O8/c1-3-4-5-6-7-10-13-16-19-30(39)32-21-22-33(44-32)34-23-24-35(45-34)36(41)31(40)20-17-14-11-8-9-12-15-18-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
• InChIKey: HCDACRMLTKJUNU-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 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one?

The IUPAC name of 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one (CID 157009862) is 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one.

What is the SMILES notation for 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one?

The canonical SMILES for 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one is CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)C(O)CCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1.

What is the InChIKey of 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one?

The InChIKey is HCDACRMLTKJUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O8/c1-3-4-5-6-7-10-13-16-19-30(39)32-21-22-33(44-32)34-23-24-35(45-34)36(41)31(40)20-17-14-11-8-9-12-15-18-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3.

What are the key properties of 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one?

2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-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 2-methyl-4-[2,12,13-trihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one is sourced from PubChem (CID 157009862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).