(2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

C35H64O7 — CID 162943454

About (2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

(2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one (PubChem CID 162943454) has the molecular formula C35H64O7 and a molecular weight of 596.89 g/mol. Its IUPAC name is (2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
• PubChem CID: 162943454
• Molecular Formula: C35H64O7
• Molecular Weight: 596.89 g/mol
• Exact Mass: 596.47
• IUPAC Name: (2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@@H]1CC[C@H](CCCCCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1
• InChI: InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32-,33-,34+/m1/s1
• InChIKey: YPSCFXUHUJPNHJ-FDZQTFNTSA-N
• XLogP: 7.06
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.89
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one (CID 162943454) is (2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@@H]1CC[C@H](CCCCCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1.

What is the InChIKey of (2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?

The InChIKey is YPSCFXUHUJPNHJ-FDZQTFNTSA-N. The full InChI is InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32-,33-,34+/m1/s1.

What are the key properties of (2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?

(2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one has a molecular weight of 596.89 g/mol, XLogP of 7.06, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 162943454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).