4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate

C14H15O6S- — CID 134834919

IUPAC4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate
SMILESCCOC(=O)C(C)(O)C(C(=O)[O-])C(=O)Sc1ccccc1
InChIInChI=1S/C14H16O6S/c1-3-20-13(18)14(2,19)10(11(15)16)12(17)21-9-7-5-4-6-8-9/h4-8,10,19H,3H2,1-2H3,(H,15,16)/p-1
InChIKeyXGKNBOAACCNKGS-UHFFFAOYSA-M
MW311.33 g/mol
LogP-0.01
Rot. Bonds6

About 4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate

4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate (PubChem CID 134834919) has the molecular formula C14H15O6S- and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate.

Molecular Properties

Compound Name4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate
PubChem CID134834919
Molecular FormulaC14H15O6S-
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate
SMILESCCOC(=O)C(C)(O)C(C(=O)[O-])C(=O)Sc1ccccc1
InChIInChI=1S/C14H16O6S/c1-3-20-13(18)14(2,19)10(11(15)16)12(17)21-9-7-5-4-6-8-9/h4-8,10,19H,3H2,1-2H3,(H,15,16)/p-1
InChIKeyXGKNBOAACCNKGS-UHFFFAOYSA-M
XLogP-0.01
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate
CID 11265289
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
Ethyl 2-hydroxy-2-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 44238489
ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 102092208
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 102092209
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210
ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 134918360
ethyl (2S,3S)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 134918504
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 134931536
2-Ethoxycarbonyl-4-phenylsulfanylbutanoic acid
CID 53985258
methyl (2R)-2-hydroxy-2-phenylsulfanylcarbonylhexanoate
CID 87479307

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate?
The IUPAC name of 4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate (CID 134834919) is 4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate.
What is the SMILES notation for 4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate?
The canonical SMILES for 4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate is CCOC(=O)C(C)(O)C(C(=O)[O-])C(=O)Sc1ccccc1.
What is the InChIKey of 4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate?
The InChIKey is XGKNBOAACCNKGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16O6S/c1-3-20-13(18)14(2,19)10(11(15)16)12(17)21-9-7-5-4-6-8-9/h4-8,10,19H,3H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate?
4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate has a molecular weight of 311.33 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate is sourced from PubChem (CID 134834919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).