3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid

C28H38O10S — CID 10929830

About 3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid

3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid (PubChem CID 10929830) has the molecular formula C28H38O10S and a molecular weight of 566.67 g/mol. Its IUPAC name is 3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid.

Molecular Properties

• Compound Name: 3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid
• PubChem CID: 10929830
• Molecular Formula: C28H38O10S
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.22
• IUPAC Name: 3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid
• SMILES: O=C(O)CCSCc1cc2cc(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C28H38O10S/c29-28(30)5-18-39-22-23-19-24-21-25(20-23)36-15-11-32-7-9-34-13-17-38-27-4-2-1-3-26(27)37-16-12-33-8-6-31-10-14-35-24/h1-4,19-21H,5-18,22H2,(H,29,30)
• InChIKey: QFXJQQUSXXYZCW-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid?

The IUPAC name of 3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid (CID 10929830) is 3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid.

What is the SMILES notation for 3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid?

The canonical SMILES for 3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid is O=C(O)CCSCc1cc2cc(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of 3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid?

The InChIKey is QFXJQQUSXXYZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O10S/c29-28(30)5-18-39-22-23-19-24-21-25(20-23)36-15-11-32-7-9-34-13-17-38-27-4-2-1-3-26(27)37-16-12-33-8-6-31-10-14-35-24/h1-4,19-21H,5-18,22H2,(H,29,30).

What are the key properties of 3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid?

3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid has a molecular weight of 566.67 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 10929830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).