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

C15H20O5S — CID 11312980

IUPACethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate
SMILESCCOC(=O)CC(=O)C[C@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O5S/c1-3-20-15(18)9-12(16)8-13(17)10-21(19)14-6-4-11(2)5-7-14/h4-7,13,17H,3,8-10H2,1-2H3/t13-,21+/m0/s1
InChIKeyDXXLLKOJHBSCRM-YEJXKQKISA-N
MW312.39 g/mol
LogP1.38
Rot. Bonds8

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

ethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate (PubChem CID 11312980) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate.

Molecular Properties

Compound Nameethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate
PubChem CID11312980
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Nameethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate
SMILESCCOC(=O)CC(=O)C[C@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O5S/c1-3-20-15(18)9-12(16)8-13(17)10-21(19)14-6-4-11(2)5-7-14/h4-7,13,17H,3,8-10H2,1-2H3/t13-,21+/m0/s1
InChIKeyDXXLLKOJHBSCRM-YEJXKQKISA-N
XLogP1.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.38
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
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134855441
(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
(6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 11747596

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate?
The IUPAC name of ethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate (CID 11312980) is ethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate.
What is the SMILES notation for ethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate?
The canonical SMILES for ethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate is CCOC(=O)CC(=O)C[C@H](O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate?
The InChIKey is DXXLLKOJHBSCRM-YEJXKQKISA-N. The full InChI is InChI=1S/C15H20O5S/c1-3-20-15(18)9-12(16)8-13(17)10-21(19)14-6-4-11(2)5-7-14/h4-7,13,17H,3,8-10H2,1-2H3/t13-,21+/m0/s1.
What are the key properties of ethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate?
ethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate has a molecular weight of 312.39 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]-3-oxohexanoate is sourced from PubChem (CID 11312980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).