(2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

C35H64O5 — CID 134939578

About (2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

(2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (PubChem CID 134939578) has the molecular formula C35H64O5 and a molecular weight of 564.89 g/mol. Its IUPAC name is (2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 134939578
• Molecular Formula: C35H64O5
• Molecular Weight: 564.89 g/mol
• Exact Mass: 564.48
• IUPAC Name: (2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=CC(=O)O[C@H]2C)O1
• InChI: InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-35(38)39-29(30)2/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31-,32+,33-,34+/m0/s1
• InChIKey: FXPDJSQALXSEEQ-DIPXFSDISA-N
• XLogP: 9.12
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.89
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (CID 134939578) is (2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

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

The canonical SMILES for (2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=CC(=O)O[C@H]2C)O1.

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

The InChIKey is FXPDJSQALXSEEQ-DIPXFSDISA-N. The full InChI is InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-35(38)39-29(30)2/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31-,32+,33-,34+/m0/s1.

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

(2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 564.89 g/mol, XLogP of 9.12, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 134939578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).