(2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

C35H64O5 — CID 101218919

About (2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

(2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (PubChem CID 101218919) has the molecular formula C35H64O5 and a molecular weight of 564.89 g/mol. Its IUPAC name is (2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 101218919
• Molecular Formula: C35H64O5
• Molecular Weight: 564.89 g/mol
• Exact Mass: 564.48
• IUPAC Name: (2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O)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)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31?,32?,33?,34?/m0/s1
• InChIKey: RBSBTRALZZSVBA-VFCRCPSYSA-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)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (CID 101218919) is (2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

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

The canonical SMILES for (2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1.

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

The InChIKey is RBSBTRALZZSVBA-VFCRCPSYSA-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)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31?,32?,33?,34?/m0/s1.

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

(2S)-4-[13-hydroxy-13-[5-(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)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 101218919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).