tert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate

C32H54O6S — CID 67855722

IUPACtert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate
SMILESCCCCCCCCCCCC(CC(O)[C@H](C(=O)OC(C)(C)C)S(=O)c1ccc(C)cc1)O[C@H]1CCCCO1
InChIInChI=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?/m0/s1
InChIKeyGFHYVPILMWIOEQ-NVYVWZQISA-N
MW566.85 g/mol
LogP7.40
Rot. Bonds18

About tert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate

tert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate (PubChem CID 67855722) has the molecular formula C32H54O6S and a molecular weight of 566.85 g/mol. Its IUPAC name is tert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate
PubChem CID67855722
Molecular FormulaC32H54O6S
Molecular Weight566.85 g/mol
Exact Mass566.36
IUPAC Nametert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate
SMILESCCCCCCCCCCCC(CC(O)[C@H](C(=O)OC(C)(C)C)S(=O)c1ccc(C)cc1)O[C@H]1CCCCO1
InChIInChI=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?/m0/s1
InChIKeyGFHYVPILMWIOEQ-NVYVWZQISA-N
XLogP7.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.85
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate?
The IUPAC name of tert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate (CID 67855722) is tert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate.
What is the SMILES notation for tert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate?
The canonical SMILES for tert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate is CCCCCCCCCCCC(CC(O)[C@H](C(=O)OC(C)(C)C)S(=O)c1ccc(C)cc1)O[C@H]1CCCCO1.
What is the InChIKey of tert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate?
The InChIKey is GFHYVPILMWIOEQ-NVYVWZQISA-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?/m0/s1.
What are the key properties of tert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate?
tert-butyl (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate 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 (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoate is sourced from PubChem (CID 67855722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).