[(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate

C41H72O7 — CID 71615173

About [(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate

[(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate (PubChem CID 71615173) has the molecular formula C41H72O7 and a molecular weight of 677.02 g/mol. Its IUPAC name is [(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate.

Molecular Properties

• Compound Name: [(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate
• PubChem CID: 71615173
• Molecular Formula: C41H72O7
• Molecular Weight: 677.02 g/mol
• Exact Mass: 676.53
• IUPAC Name: [(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate
• SMILES: CCCCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@@H]([C@H](CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)OC(C)=O)O1
• InChI: InChI=1S/C41H72O7/c1-5-6-7-8-9-10-16-19-22-25-28-37(46-34(3)42)39-30-31-40(48-39)38(47-35(4)43)29-26-23-20-17-14-12-11-13-15-18-21-24-27-36-32-33(2)45-41(36)44/h32-33,37-40H,5-31H2,1-4H3/t33-,37+,38-,39+,40-/m0/s1
• InChIKey: ITGGJHTXZJGYNY-FEYUZWDCSA-N
• XLogP: 11.04
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.02
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate?

The IUPAC name of [(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate (CID 71615173) is [(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate.

What is the SMILES notation for [(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate?

The canonical SMILES for [(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate is CCCCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@@H]([C@H](CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)OC(C)=O)O1.

What is the InChIKey of [(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate?

The InChIKey is ITGGJHTXZJGYNY-FEYUZWDCSA-N. The full InChI is InChI=1S/C41H72O7/c1-5-6-7-8-9-10-16-19-22-25-28-37(46-34(3)42)39-30-31-40(48-39)38(47-35(4)43)29-26-23-20-17-14-12-11-13-15-18-21-24-27-36-32-33(2)45-41(36)44/h32-33,37-40H,5-31H2,1-4H3/t33-,37+,38-,39+,40-/m0/s1.

What are the key properties of [(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate?

[(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate has a molecular weight of 677.02 g/mol, XLogP of 11.04, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate is sourced from PubChem (CID 71615173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).