(2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one

C35H64O9 — CID 123545649

About (2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one

(2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one (PubChem CID 123545649) has the molecular formula C35H64O9 and a molecular weight of 628.89 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one
• PubChem CID: 123545649
• Molecular Formula: C35H64O9
• Molecular Weight: 628.89 g/mol
• Exact Mass: 628.46
• IUPAC Name: (2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one
• SMILES: CCCCCCCCCCCCC(O)C(O)CC[C@H](O)[C@H]1CCC(CCCC(O)C(O)CC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
• InChI: InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-15-29(37)32(40)20-21-33(41)34-22-18-28(44-34)14-13-16-30(38)31(39)19-17-27(36)24-26-23-25(2)43-35(26)42/h23,25,27-34,36-41H,3-22,24H2,1-2H3/t25-,27+,28?,29?,30?,31?,32?,33-,34+/m0/s1
• InChIKey: VYEJYURNQIJVJU-LSAUKRMISA-N
• XLogP: 5.00
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.89
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one?

The IUPAC name of (2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one (CID 123545649) is (2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one.

What is the SMILES notation for (2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one?

The canonical SMILES for (2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one is CCCCCCCCCCCCC(O)C(O)CC[C@H](O)[C@H]1CCC(CCCC(O)C(O)CC[C@@H](O)CC2=C[C@H](C)OC2=O)O1.

What is the InChIKey of (2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one?

The InChIKey is VYEJYURNQIJVJU-LSAUKRMISA-N. The full InChI is InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-15-29(37)32(40)20-21-33(41)34-22-18-28(44-34)14-13-16-30(38)31(39)19-17-27(36)24-26-23-25(2)43-35(26)42/h23,25,27-34,36-41H,3-22,24H2,1-2H3/t25-,27+,28?,29?,30?,31?,32?,33-,34+/m0/s1.

What are the key properties of (2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one?

(2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one has a molecular weight of 628.89 g/mol, XLogP of 5.00, 26 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-4-[(2R)-2,5,6-trihydroxy-9-[(5R)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one is sourced from PubChem (CID 123545649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).