3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid

C12H16O6 — CID 146683308

IUPAC3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid
SMILESC[C@H]1C=C(CCC(=O)O)C(=O)O[C@H]1CCC(=O)O
InChIInChI=1S/C12H16O6/c1-7-6-8(2-4-10(13)14)12(17)18-9(7)3-5-11(15)16/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16)/t7-,9-/m0/s1
InChIKeySTMLBESERUTGPE-CBAPKCEASA-N
MW256.25 g/mol
LogP1.20
Rot. Bonds6

About 3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid

3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid (PubChem CID 146683308) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid
PubChem CID146683308
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid
SMILESC[C@H]1C=C(CCC(=O)O)C(=O)O[C@H]1CCC(=O)O
InChIInChI=1S/C12H16O6/c1-7-6-8(2-4-10(13)14)12(17)18-9(7)3-5-11(15)16/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16)/t7-,9-/m0/s1
InChIKeySTMLBESERUTGPE-CBAPKCEASA-N
XLogP1.20
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid (CID 146683308) is 3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid is C[C@H]1C=C(CCC(=O)O)C(=O)O[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid?
The InChIKey is STMLBESERUTGPE-CBAPKCEASA-N. The full InChI is InChI=1S/C12H16O6/c1-7-6-8(2-4-10(13)14)12(17)18-9(7)3-5-11(15)16/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16)/t7-,9-/m0/s1.
What are the key properties of 3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid?
3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid has a molecular weight of 256.25 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid is sourced from PubChem (CID 146683308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).