S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate

C19H26O4S — CID 71606461

IUPACS-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate
SMILESCc1ccc(SC(=O)C[C@H]2C[C@@H](O)[C@H](C)[C@@H](C[C@@H](C)C=O)O2)cc1
InChIInChI=1S/C19H26O4S/c1-12-4-6-16(7-5-12)24-19(22)10-15-9-17(21)14(3)18(23-15)8-13(2)11-20/h4-7,11,13-15,17-18,21H,8-10H2,1-3H3/t13-,14+,15-,17-,18-/m1/s1
InChIKeyCMVPXFDDLLCWRY-JAPOXJDPSA-N
MW350.48 g/mol
LogP3.38
Rot. Bonds6

About S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate

S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate (PubChem CID 71606461) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate
PubChem CID71606461
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC NameS-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate
SMILESCc1ccc(SC(=O)C[C@H]2C[C@@H](O)[C@H](C)[C@@H](C[C@@H](C)C=O)O2)cc1
InChIInChI=1S/C19H26O4S/c1-12-4-6-16(7-5-12)24-19(22)10-15-9-17(21)14(3)18(23-15)8-13(2)11-20/h4-7,11,13-15,17-18,21H,8-10H2,1-3H3/t13-,14+,15-,17-,18-/m1/s1
InChIKeyCMVPXFDDLLCWRY-JAPOXJDPSA-N
XLogP3.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate
CID 14167833
S-phenyl (2S,3R,4S)-3-hydroxy-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanethioate
CID 14586781
S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 101145100
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 102351021
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-phenylsulfanylpropanoate
CID 14600023
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate
CID 14600025
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(2-methyl-2-phenylsulfanylpropanoyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18639897
(2R,3S,4S,5S,8R,9S,10R,11S,12S,14R)-3,9,11-trihydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione
CID 59891836
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethyl-3-(4-methylsulfanylphenyl)propanoate
CID 70428457
1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one
CID 141261170
2-[(4-Methylsulfanylphenyl)methyl]-3-oxo-3-pentan-3-yloxypropanoic acid
CID 149904178
Ethyl 3-hydroxy-2-[(4-methylsulfanylphenyl)methyl]butanoate
CID 166902888

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate?
The IUPAC name of S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate (CID 71606461) is S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate is Cc1ccc(SC(=O)C[C@H]2C[C@@H](O)[C@H](C)[C@@H](C[C@@H](C)C=O)O2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate?
The InChIKey is CMVPXFDDLLCWRY-JAPOXJDPSA-N. The full InChI is InChI=1S/C19H26O4S/c1-12-4-6-16(7-5-12)24-19(22)10-15-9-17(21)14(3)18(23-15)8-13(2)11-20/h4-7,11,13-15,17-18,21H,8-10H2,1-3H3/t13-,14+,15-,17-,18-/m1/s1.
What are the key properties of S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate?
S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate has a molecular weight of 350.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate is sourced from PubChem (CID 71606461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).