tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate

C38H62O6S — CID 54057364

About tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate

tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate (PubChem CID 54057364) has the molecular formula C38H62O6S and a molecular weight of 646.97 g/mol. Its IUPAC name is tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate
• PubChem CID: 54057364
• Molecular Formula: C38H62O6S
• Molecular Weight: 646.97 g/mol
• Exact Mass: 646.43
• IUPAC Name: tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate
• SMILES: CCCCCCCC=C=CCCCCCCCC(CC(O)[C@@H](C(=O)OC(C)(C)C)[S@](=O)c1ccc(C)cc1)OC1CCCCO1
• InChI: InChI=1S/C38H62O6S/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/h12,14,25-28,32,34-36,39H,6-11,15-24,29-30H2,1-5H3/t13?,32?,34?,35?,36-,45+/m0/s1
• InChIKey: LXEPEGZHZBYGLF-ZQKDDBAHSA-N
• XLogP: 9.28
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.97
LogP ≤ 5	9.28
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 (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate?

The IUPAC name of tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate (CID 54057364) is tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate.

What is the SMILES notation for tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate?

The canonical SMILES for tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate is CCCCCCCC=C=CCCCCCCCC(CC(O)[C@@H](C(=O)OC(C)(C)C)[S@](=O)c1ccc(C)cc1)OC1CCCCO1.

What is the InChIKey of tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate?

The InChIKey is LXEPEGZHZBYGLF-ZQKDDBAHSA-N. The full InChI is InChI=1S/C38H62O6S/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/h12,14,25-28,32,34-36,39H,6-11,15-24,29-30H2,1-5H3/t13?,32?,34?,35?,36-,45+/m0/s1.

What are the key properties of tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate?

tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate has a molecular weight of 646.97 g/mol, XLogP of 9.28, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate is sourced from PubChem (CID 54057364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).