(2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one

C37H66O7 — CID 163034990

About (2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one

(2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one (PubChem CID 163034990) has the molecular formula C37H66O7 and a molecular weight of 622.93 g/mol. Its IUPAC name is (2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 163034990
• Molecular Formula: C37H66O7
• Molecular Weight: 622.93 g/mol
• Exact Mass: 622.48
• IUPAC Name: (2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@H](O)CCCCCCC(=O)CCCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1
• InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,32-36,39-41H,3-26,28H2,1-2H3/t29-,32+,33+,34-,35-,36+/m1/s1
• InChIKey: AHRZCYBUTKHFOK-PEEFKGQSSA-N
• XLogP: 8.05
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.93
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
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,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one (CID 163034990) is (2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@H](O)CCCCCCC(=O)CCCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1.

What is the InChIKey of (2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one?

The InChIKey is AHRZCYBUTKHFOK-PEEFKGQSSA-N. The full InChI is InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,32-36,39-41H,3-26,28H2,1-2H3/t29-,32+,33+,34-,35-,36+/m1/s1.

What are the key properties of (2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one?

(2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one has a molecular weight of 622.93 g/mol, XLogP of 8.05, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(2S,15R)-2,15-dihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 163034990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).