(2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one

C37H68O6 — CID 125037722

About (2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one

(2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one (PubChem CID 125037722) has the molecular formula C37H68O6 and a molecular weight of 608.95 g/mol. Its IUPAC name is (2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 125037722
• Molecular Formula: C37H68O6
• Molecular Weight: 608.95 g/mol
• Exact Mass: 608.50
• IUPAC Name: (2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)C[C@@H](O)CCCCCCCCCCCCC2=C[C@@H](C)OC2=O)O1
• InChI: InChI=1S/C37H68O6/c1-3-4-5-6-7-8-13-16-19-22-25-33(39)35-26-27-36(43-35)34(40)29-32(38)24-21-18-15-12-10-9-11-14-17-20-23-31-28-30(2)42-37(31)41/h28,30,32-36,38-40H,3-27,29H2,1-2H3/t30-,32+,33+,34-,35+,36-/m1/s1
• InChIKey: ADPAPZVYVYEBGS-TXPAPVOJSA-N
• XLogP: 8.87
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.95
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
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 (2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one (CID 125037722) is (2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)C[C@@H](O)CCCCCCCCCCCCC2=C[C@@H](C)OC2=O)O1.

What is the InChIKey of (2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?

The InChIKey is ADPAPZVYVYEBGS-TXPAPVOJSA-N. The full InChI is InChI=1S/C37H68O6/c1-3-4-5-6-7-8-13-16-19-22-25-33(39)35-26-27-36(43-35)34(40)29-32(38)24-21-18-15-12-10-9-11-14-17-20-23-31-28-30(2)42-37(31)41/h28,30,32-36,38-40H,3-27,29H2,1-2H3/t30-,32+,33+,34-,35+,36-/m1/s1.

What are the key properties of (2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?

(2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one has a molecular weight of 608.95 g/mol, XLogP of 8.87, 28 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 125037722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).