tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate

C38H64O6S — CID 54402686

About tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate

tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate (PubChem CID 54402686) has the molecular formula C38H64O6S and a molecular weight of 648.99 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate
• PubChem CID: 54402686
• Molecular Formula: C38H64O6S
• Molecular Weight: 648.99 g/mol
• Exact Mass: 648.44
• IUPAC Name: tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate
• SMILES: CCCCCCCCC=CCCCCCCC[C@H](C[C@H](O)[C@@H](C(=O)OC(C)(C)C)[S@](=O)c1ccc(C)cc1)OC1CCCCO1
• InChI: InChI=1S/C38H64O6S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(43-35-24-21-22-29-42-35)30-34(39)36(37(40)44-38(3,4)5)45(41)33-27-25-31(2)26-28-33/h13-14,25-28,32,34-36,39H,6-12,15-24,29-30H2,1-5H3/t32-,34+,35?,36+,45-/m1/s1
• InChIKey: VONWJLLZBXVMFO-VFQPRVGKSA-N
• XLogP: 9.51
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.99
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate?

The IUPAC name of tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate (CID 54402686) is tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate.

What is the SMILES notation for tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate?

The canonical SMILES for tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate is CCCCCCCCC=CCCCCCCC[C@H](C[C@H](O)[C@@H](C(=O)OC(C)(C)C)[S@](=O)c1ccc(C)cc1)OC1CCCCO1.

What is the InChIKey of tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate?

The InChIKey is VONWJLLZBXVMFO-VFQPRVGKSA-N. The full InChI is InChI=1S/C38H64O6S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(43-35-24-21-22-29-42-35)30-34(39)36(37(40)44-38(3,4)5)45(41)33-27-25-31(2)26-28-33/h13-14,25-28,32,34-36,39H,6-12,15-24,29-30H2,1-5H3/t32-,34+,35?,36+,45-/m1/s1.

What are the key properties of tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate?

tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate has a molecular weight of 648.99 g/mol, XLogP of 9.51, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate is sourced from PubChem (CID 54402686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).