[(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate

C11H16O4 — CID 166439758

IUPAC[(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C=CC(=O)C(C)(C)O1
InChIInChI=1S/C11H16O4/c1-7(2)10(13)14-9-6-5-8(12)11(3,4)15-9/h5-7,9H,1-4H3/t9-/m1/s1
InChIKeyKMJVGDDQXGEKFJ-SECBINFHSA-N
MW212.25 g/mol
LogP1.45
Rot. Bonds2

About [(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate

[(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate (PubChem CID 166439758) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is [(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate
PubChem CID166439758
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name[(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C=CC(=O)C(C)(C)O1
InChIInChI=1S/C11H16O4/c1-7(2)10(13)14-9-6-5-8(12)11(3,4)15-9/h5-7,9H,1-4H3/t9-/m1/s1
InChIKeyKMJVGDDQXGEKFJ-SECBINFHSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate
CID 141235288
[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate
CID 86215227
ethyl [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] carbonate
CID 95560347
[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
[(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
CID 137383133
[(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate
CID 92965973
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate
CID 162843176
[(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
CID 58925626
(3,3-dimethylcyclobutyl) 2-methylpropanoate
CID 130735356
(3-hydroxy-1,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl) 2-methylpropanoate
CID 155406049
(2-oxo-1,3-dioxolan-4-yl) 2-methylpropanoate
CID 153224535
cyclopropyl 2-methylpropanoate
CID 54511576

Frequently Asked Questions

What is the IUPAC name of [(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate?
The IUPAC name of [(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate (CID 166439758) is [(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate?
The canonical SMILES for [(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1C=CC(=O)C(C)(C)O1.
What is the InChIKey of [(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate?
The InChIKey is KMJVGDDQXGEKFJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(2)10(13)14-9-6-5-8(12)11(3,4)15-9/h5-7,9H,1-4H3/t9-/m1/s1.
What are the key properties of [(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate?
[(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate has a molecular weight of 212.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate is sourced from PubChem (CID 166439758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).