(2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one

C37H66O8 — CID 102513080

About (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one (PubChem CID 102513080) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one
• PubChem CID: 102513080
• Molecular Formula: C37H66O8
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.48
• IUPAC Name: (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCC(O)C(O)CCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](O)CCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
• InChI: InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-12-18-31(39)32(40)19-15-14-17-30-21-22-35(44-30)36-24-23-34(45-36)33(41)20-13-10-11-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30+,31?,32?,33-,34-,35-,36-/m0/s1
• InChIKey: CXWUDOBKRFRXAX-CQJKIULQSA-N
• XLogP: 6.83
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one (CID 102513080) is (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCC(O)C(O)CCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](O)CCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1.

What is the InChIKey of (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one?

The InChIKey is CXWUDOBKRFRXAX-CQJKIULQSA-N. The full InChI is InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-12-18-31(39)32(40)19-15-14-17-30-21-22-35(44-30)36-24-23-34(45-36)33(41)20-13-10-11-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30+,31?,32?,33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one has a molecular weight of 638.93 g/mol, XLogP of 6.83, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 102513080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).