3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid

C9H10O5 — CID 147604988

IUPAC3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid
SMILESC[C@H]1C=CC(=O)O[C@H]1CC(=O)C(=O)O
InChIInChI=1S/C9H10O5/c1-5-2-3-8(11)14-7(5)4-6(10)9(12)13/h2-3,5,7H,4H2,1H3,(H,12,13)/t5-,7-/m0/s1
InChIKeyGAWOAEOOETULTK-FSPLSTOPSA-N
MW198.17 g/mol
LogP0.15
Rot. Bonds3

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

3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid (PubChem CID 147604988) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid
PubChem CID147604988
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid
SMILESC[C@H]1C=CC(=O)O[C@H]1CC(=O)C(=O)O
InChIInChI=1S/C9H10O5/c1-5-2-3-8(11)14-7(5)4-6(10)9(12)13/h2-3,5,7H,4H2,1H3,(H,12,13)/t5-,7-/m0/s1
InChIKeyGAWOAEOOETULTK-FSPLSTOPSA-N
XLogP0.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145975417
[(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate
CID 14589110
[(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 14589116
Phorbasin I
CID 25064775
[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate
CID 71476324
[5-Hydroxy-3-(2-methylbut-2-enoyloxy)-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl 2-methylbut-2-enoate
CID 163044975
[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate
CID 102036849
6-(2-Methylprop-2-enoyloxy)cyclohex-3-ene-1,2-dicarboxylic acid
CID 54186815
[(4R,5R)-3,4,5-trihydroxy-6-oxocyclohex-2-en-1-yl]methyl (E)-but-2-enoate
CID 69410518
ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate
CID 102450904
ethyl (2E,4R,7Z)-4-[(1R)-1-hydroxy-2-oxopropyl]deca-2,7-dienoate
CID 140220368
2-[(3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]acetic acid
CID 147934893

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid?
The IUPAC name of 3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid (CID 147604988) is 3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid?
The canonical SMILES for 3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid is C[C@H]1C=CC(=O)O[C@H]1CC(=O)C(=O)O.
What is the InChIKey of 3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid?
The InChIKey is GAWOAEOOETULTK-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H10O5/c1-5-2-3-8(11)14-7(5)4-6(10)9(12)13/h2-3,5,7H,4H2,1H3,(H,12,13)/t5-,7-/m0/s1.
What are the key properties of 3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid?
3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid has a molecular weight of 198.17 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid is sourced from PubChem (CID 147604988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).