2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid

C14H18O7S — CID 146683053

IUPAC2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid
SMILESCOc1cc(=O)oc(C)c1C(=O)C[C@H](C)SCC(O)C(=O)O
InChIInChI=1S/C14H18O7S/c1-7(22-6-10(16)14(18)19)4-9(15)13-8(2)21-12(17)5-11(13)20-3/h5,7,10,16H,4,6H2,1-3H3,(H,18,19)/t7-,10?/m0/s1
InChIKeyCCLCLVVAVVAADP-BYDSUWOYSA-N
MW330.36 g/mol
LogP1.10
Rot. Bonds8

About 2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid

2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid (PubChem CID 146683053) has the molecular formula C14H18O7S and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid
PubChem CID146683053
Molecular FormulaC14H18O7S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Name2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid
SMILESCOc1cc(=O)oc(C)c1C(=O)C[C@H](C)SCC(O)C(=O)O
InChIInChI=1S/C14H18O7S/c1-7(22-6-10(16)14(18)19)4-9(15)13-8(2)21-12(17)5-11(13)20-3/h5,7,10,16H,4,6H2,1-3H3,(H,18,19)/t7-,10?/m0/s1
InChIKeyCCLCLVVAVVAADP-BYDSUWOYSA-N
XLogP1.10
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one
CID 6312351
5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one
CID 139588650
5-[(E)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one
CID 6439921
4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918432
3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 116915625
(2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one
CID 102019504
4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid
CID 82371828
3-(4-methoxy-6-oxopyran-2-yl)butanoic acid
CID 75368777
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
CID 6483316
4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one
CID 85167048
2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid
CID 3667995
methyl 4-(benzoyloxymethyl)-2-methyl-6-oxopyran-3-carboxylate
CID 10566242

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid (CID 146683053) is 2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid is COc1cc(=O)oc(C)c1C(=O)C[C@H](C)SCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid?
The InChIKey is CCLCLVVAVVAADP-BYDSUWOYSA-N. The full InChI is InChI=1S/C14H18O7S/c1-7(22-6-10(16)14(18)19)4-9(15)13-8(2)21-12(17)5-11(13)20-3/h5,7,10,16H,4,6H2,1-3H3,(H,18,19)/t7-,10?/m0/s1.
What are the key properties of 2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid?
2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid has a molecular weight of 330.36 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 146683053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).