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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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).