(2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one

C34H60O6 — CID 171120673

About (2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one

(2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one (PubChem CID 171120673) has the molecular formula C34H60O6 and a molecular weight of 564.85 g/mol. Its IUPAC name is (2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one
• PubChem CID: 171120673
• Molecular Formula: C34H60O6
• Molecular Weight: 564.85 g/mol
• Exact Mass: 564.44
• IUPAC Name: (2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
• InChI: InChI=1S/C34H60O6/c1-3-4-5-6-7-10-13-16-19-28(35)30-21-23-32(39-30)33-24-22-31(40-33)29(36)20-17-14-11-8-9-12-15-18-27-25-26(2)38-34(27)37/h25-26,28-33,35-36H,3-24H2,1-2H3/t26-,28-,29+,30+,31+,32+,33+/m0/s1
• InChIKey: MWFSJFHOMBEEHP-HGKAKCIOSA-N
• XLogP: 7.72
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.85
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one (CID 171120673) is (2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one is CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1.

What is the InChIKey of (2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one?

The InChIKey is MWFSJFHOMBEEHP-HGKAKCIOSA-N. The full InChI is InChI=1S/C34H60O6/c1-3-4-5-6-7-10-13-16-19-28(35)30-21-23-32(39-30)33-24-22-31(40-33)29(36)20-17-14-11-8-9-12-15-18-27-25-26(2)38-34(27)37/h25-26,28-33,35-36H,3-24H2,1-2H3/t26-,28-,29+,30+,31+,32+,33+/m0/s1.

What are the key properties of (2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one has a molecular weight of 564.85 g/mol, XLogP of 7.72, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 171120673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).