[(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate

C13H12O4 — CID 24814897

IUPAC[(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate
SMILESC[C@@H]1O[C@@H](OC(=O)c2ccccc2)C=CC1=O
InChIInChI=1S/C13H12O4/c1-9-11(14)7-8-12(16-9)17-13(15)10-5-3-2-4-6-10/h2-9,12H,1H3/t9-,12-/m0/s1
InChIKeyGOXOINBFYKTXQN-CABZTGNLSA-N
MW232.23 g/mol
LogP1.71
Rot. Bonds2

About [(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate

[(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate (PubChem CID 24814897) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is [(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate
PubChem CID24814897
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name[(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate
SMILESC[C@@H]1O[C@@H](OC(=O)c2ccccc2)C=CC1=O
InChIInChI=1S/C13H12O4/c1-9-11(14)7-8-12(16-9)17-13(15)10-5-3-2-4-6-10/h2-9,12H,1H3/t9-,12-/m0/s1
InChIKeyGOXOINBFYKTXQN-CABZTGNLSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate
CID 131964383
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate
CID 71752677
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
[(2R,3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3,6-dihydro-2H-pyran-6-yl] benzoate
CID 10832617
[(2R,4R,5S)-3-benzoyloxy-2-hydroxy-5-methyloxan-4-yl] benzoate
CID 58572330
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate?
The IUPAC name of [(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate (CID 24814897) is [(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate.
What is the SMILES notation for [(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate?
The canonical SMILES for [(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate is C[C@@H]1O[C@@H](OC(=O)c2ccccc2)C=CC1=O.
What is the InChIKey of [(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate?
The InChIKey is GOXOINBFYKTXQN-CABZTGNLSA-N. The full InChI is InChI=1S/C13H12O4/c1-9-11(14)7-8-12(16-9)17-13(15)10-5-3-2-4-6-10/h2-9,12H,1H3/t9-,12-/m0/s1.
What are the key properties of [(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate?
[(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate has a molecular weight of 232.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate is sourced from PubChem (CID 24814897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).