S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate

C19H28O4S — CID 14167833

IUPACS-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate
SMILESC[C@@H]1[C@H]([C@H](C)CO)OC(C)(C)O[C@H]1[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C19H28O4S/c1-12(11-20)16-13(2)17(23-19(4,5)22-16)14(3)18(21)24-15-9-7-6-8-10-15/h6-10,12-14,16-17,20H,11H2,1-5H3/t12-,13-,14+,16+,17-/m1/s1
InChIKeyCZKPJUVGIVFCTK-BIYBGRMPSA-N
MW352.50 g/mol
LogP3.73
Rot. Bonds5

About S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate

S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate (PubChem CID 14167833) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate.

Molecular Properties

Compound NameS-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate
PubChem CID14167833
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC NameS-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate
SMILESC[C@@H]1[C@H]([C@H](C)CO)OC(C)(C)O[C@H]1[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C19H28O4S/c1-12(11-20)16-13(2)17(23-19(4,5)22-16)14(3)18(21)24-15-9-7-6-8-10-15/h6-10,12-14,16-17,20H,11H2,1-5H3/t12-,13-,14+,16+,17-/m1/s1
InChIKeyCZKPJUVGIVFCTK-BIYBGRMPSA-N
XLogP3.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 14586781
methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate
CID 102351016
S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate
CID 102351018
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 102351021
(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one
CID 134939225
Ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate
CID 10828644
3-Ethoxy-6-(1,5-dihydroxy-5-methyl-4-phenylthiohexyl)-2-cyclohexen-1-one
CID 101618267
[(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
(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
3-Hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)docosa-13,14-dienoic acid
CID 19794781
7-(Oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylic acid
CID 57201138
(13Z,16Z)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)docosa-13,16-dienoic acid
CID 67855695

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate?
The IUPAC name of 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) is S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate.
What is the SMILES notation for S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate?
The canonical SMILES for S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate is C[C@@H]1[C@H]([C@H](C)CO)OC(C)(C)O[C@H]1[C@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate?
The InChIKey is CZKPJUVGIVFCTK-BIYBGRMPSA-N. The full InChI is InChI=1S/C19H28O4S/c1-12(11-20)16-13(2)17(23-19(4,5)22-16)14(3)18(21)24-15-9-7-6-8-10-15/h6-10,12-14,16-17,20H,11H2,1-5H3/t12-,13-,14+,16+,17-/m1/s1.
What are the key properties of S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate?
S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate has a molecular weight of 352.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate is sourced from PubChem (CID 14167833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).