methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate

C14H18O5S — CID 11033850

IUPACmethyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate
SMILESCOC(=O)CC(=O)C[C@@H](O)C[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O5S/c1-10-3-5-13(6-4-10)20(18)9-12(16)7-11(15)8-14(17)19-2/h3-6,12,16H,7-9H2,1-2H3/t12-,20+/m1/s1
InChIKeyNUKVKHGBBUPNRW-ODXCJYRJSA-N
MW298.36 g/mol
LogP0.99
Rot. Bonds7

About methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate

methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate (PubChem CID 11033850) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate.

Molecular Properties

Compound Namemethyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate
PubChem CID11033850
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namemethyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate
SMILESCOC(=O)CC(=O)C[C@@H](O)C[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O5S/c1-10-3-5-13(6-4-10)20(18)9-12(16)7-11(15)8-14(17)19-2/h3-6,12,16H,7-9H2,1-2H3/t12-,20+/m1/s1
InChIKeyNUKVKHGBBUPNRW-ODXCJYRJSA-N
XLogP0.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134855441
methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 134855482
(5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 134882443
(6R)-6-hydroxy-7-[(S)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 134896224
(2R)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134916899
(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134917165
ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134971478
tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate
CID 134990495
Tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate
CID 11013243

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate?
The IUPAC name of methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate (CID 11033850) is methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate.
What is the SMILES notation for methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate?
The canonical SMILES for methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate is COC(=O)CC(=O)C[C@@H](O)C[S@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate?
The InChIKey is NUKVKHGBBUPNRW-ODXCJYRJSA-N. The full InChI is InChI=1S/C14H18O5S/c1-10-3-5-13(6-4-10)20(18)9-12(16)7-11(15)8-14(17)19-2/h3-6,12,16H,7-9H2,1-2H3/t12-,20+/m1/s1.
What are the key properties of methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate?
methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate has a molecular weight of 298.36 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]-3-oxohexanoate is sourced from PubChem (CID 11033850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).