(2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one

C38H68O7 — CID 162990660

About (2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one

(2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one (PubChem CID 162990660) has the molecular formula C38H68O7 and a molecular weight of 636.96 g/mol. Its IUPAC name is (2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 162990660
• Molecular Formula: C38H68O7
• Molecular Weight: 636.96 g/mol
• Exact Mass: 636.50
• IUPAC Name: (2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCC[C@H](O)CCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@H](O)CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1
• InChI: InChI=1S/C38H68O7/c1-3-4-5-15-20-31(39)21-17-18-23-33(41)35-25-27-37(45-35)36-26-24-34(44-36)32(40)22-16-13-11-9-7-6-8-10-12-14-19-30-28-29(2)43-38(30)42/h28-29,31-37,39-41H,3-27H2,1-2H3/t29-,31+,32-,33-,34+,35+,36+,37+/m1/s1
• InChIKey: LRHLZHLBPMDTIZ-YVOIAZOKSA-N
• XLogP: 8.25
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.96
LogP ≤ 5	8.25
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-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one (CID 162990660) is (2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one is CCCCCC[C@H](O)CCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@H](O)CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1.

What is the InChIKey of (2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?

The InChIKey is LRHLZHLBPMDTIZ-YVOIAZOKSA-N. The full InChI is InChI=1S/C38H68O7/c1-3-4-5-15-20-31(39)21-17-18-23-33(41)35-25-27-37(45-35)36-26-24-34(44-36)32(40)22-16-13-11-9-7-6-8-10-12-14-19-30-28-29(2)43-38(30)42/h28-29,31-37,39-41H,3-27H2,1-2H3/t29-,31+,32-,33-,34+,35+,36+,37+/m1/s1.

What are the key properties of (2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?

(2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 636.96 g/mol, XLogP of 8.25, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 162990660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).