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

C37H66O6 — CID 154496465

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

(2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (PubChem CID 154496465) has the molecular formula C37H66O6 and a molecular weight of 606.93 g/mol. Its IUPAC name is (2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 154496465
• Molecular Formula: C37H66O6
• Molecular Weight: 606.93 g/mol
• Exact Mass: 606.49
• IUPAC Name: (2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
• InChI: InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31-,32+,33+,34-,35+,36+/m0/s1
• InChIKey: URLVCROWVOSNPT-QTTMQESMSA-N
• XLogP: 8.89
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.93
LogP ≤ 5	8.89
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-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (CID 154496465) is (2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

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

The canonical SMILES for (2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1.

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

The InChIKey is URLVCROWVOSNPT-QTTMQESMSA-N. The full InChI is InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31-,32+,33+,34-,35+,36+/m0/s1.

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

(2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 606.93 g/mol, XLogP of 8.89, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 154496465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).