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

C32H54O6S — CID 134990495

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

tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate (PubChem CID 134990495) has the molecular formula C32H54O6S and a molecular weight of 566.85 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate
• PubChem CID: 134990495
• Molecular Formula: C32H54O6S
• Molecular Weight: 566.85 g/mol
• Exact Mass: 566.36
• IUPAC Name: tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate
• SMILES: CCCCCCCCCCC[C@H](C[C@H](O)C(C(=O)OC(C)(C)C)[S@](=O)c1ccc(C)cc1)OC1CCCCO1
• InChI: InChI=1S/C32H54O6S/c1-6-7-8-9-10-11-12-13-14-17-26(37-29-18-15-16-23-36-29)24-28(33)30(31(34)38-32(3,4)5)39(35)27-21-19-25(2)20-22-27/h19-22,26,28-30,33H,6-18,23-24H2,1-5H3/t26-,28+,29?,30?,39-/m1/s1
• InChIKey: GFHYVPILMWIOEQ-LZOONGSCSA-N
• XLogP: 7.40
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.85
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
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 tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate?

The IUPAC name of tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate (CID 134990495) is tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate.

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

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

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

The InChIKey is GFHYVPILMWIOEQ-LZOONGSCSA-N. The full InChI is InChI=1S/C32H54O6S/c1-6-7-8-9-10-11-12-13-14-17-26(37-29-18-15-16-23-36-29)24-28(33)30(31(34)38-32(3,4)5)39(35)27-21-19-25(2)20-22-27/h19-22,26,28-30,33H,6-18,23-24H2,1-5H3/t26-,28+,29?,30?,39-/m1/s1.

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

tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate has a molecular weight of 566.85 g/mol, XLogP of 7.40, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate is sourced from PubChem (CID 134990495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).