(2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid

C28H46O6S — CID 70401684

IUPAC(2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid
SMILESCCCCCCCCCCCC(CC(O)[C@H](C(=O)O)S(=O)c1ccc(C)cc1)O[C@H]1CCCCO1
InChIInChI=1S/C28H46O6S/c1-3-4-5-6-7-8-9-10-11-14-23(34-26-15-12-13-20-33-26)21-25(29)27(28(30)31)35(32)24-18-16-22(2)17-19-24/h16-19,23,25-27,29H,3-15,20-21H2,1-2H3,(H,30,31)/t23?,25?,26-,27+,35?/m0/s1
InChIKeyZSYVSAMEKSSGIW-HMUWMBCLSA-N
MW510.74 g/mol
LogP6.14
Rot. Bonds18

About (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid

(2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid (PubChem CID 70401684) has the molecular formula C28H46O6S and a molecular weight of 510.74 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid
PubChem CID70401684
Molecular FormulaC28H46O6S
Molecular Weight510.74 g/mol
Exact Mass510.30
IUPAC Name(2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid
SMILESCCCCCCCCCCCC(CC(O)[C@H](C(=O)O)S(=O)c1ccc(C)cc1)O[C@H]1CCCCO1
InChIInChI=1S/C28H46O6S/c1-3-4-5-6-7-8-9-10-11-14-23(34-26-15-12-13-20-33-26)21-25(29)27(28(30)31)35(32)24-18-16-22(2)17-19-24/h16-19,23,25-27,29H,3-15,20-21H2,1-2H3,(H,30,31)/t23?,25?,26-,27+,35?/m0/s1
InChIKeyZSYVSAMEKSSGIW-HMUWMBCLSA-N
XLogP6.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid (CID 70401684) is (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid is CCCCCCCCCCCC(CC(O)[C@H](C(=O)O)S(=O)c1ccc(C)cc1)O[C@H]1CCCCO1.
What is the InChIKey of (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid?
The InChIKey is ZSYVSAMEKSSGIW-HMUWMBCLSA-N. The full InChI is InChI=1S/C28H46O6S/c1-3-4-5-6-7-8-9-10-11-14-23(34-26-15-12-13-20-33-26)21-25(29)27(28(30)31)35(32)24-18-16-22(2)17-19-24/h16-19,23,25-27,29H,3-15,20-21H2,1-2H3,(H,30,31)/t23?,25?,26-,27+,35?/m0/s1.
What are the key properties of (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid?
(2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid has a molecular weight of 510.74 g/mol, XLogP of 6.14, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-[(2S)-oxan-2-yl]oxyhexadecanoic acid is sourced from PubChem (CID 70401684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).