(6-methyl-5-oxo-2H-pyran-2-yl) acetate

C8H10O4 — CID 13031642

IUPAC(6-methyl-5-oxo-2H-pyran-2-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C(C)O1
InChIInChI=1S/C8H10O4/c1-5-7(10)3-4-8(11-5)12-6(2)9/h3-5,8H,1-2H3
InChIKeyGMRFAZZMYGJAQO-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds1

About (6-methyl-5-oxo-2H-pyran-2-yl) acetate

(6-methyl-5-oxo-2H-pyran-2-yl) acetate (PubChem CID 13031642) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (6-methyl-5-oxo-2H-pyran-2-yl) acetate.

Molecular Properties

Compound Name(6-methyl-5-oxo-2H-pyran-2-yl) acetate
PubChem CID13031642
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(6-methyl-5-oxo-2H-pyran-2-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C(C)O1
InChIInChI=1S/C8H10O4/c1-5-7(10)3-4-8(11-5)12-6(2)9/h3-5,8H,1-2H3
InChIKeyGMRFAZZMYGJAQO-UHFFFAOYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl] 2,2-dimethylpropanoate
CID 53230539
[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl] N-methylcarbamate
CID 15084207
[(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate
CID 102430834
(2R,6S)-2,6-dimethyl-2H-pyran-5-one
CID 10749188
2-hydroxy-2H-furan-5-one;[(2R)-5-oxo-2H-furan-2-yl] acetate
CID 157160193
(2R,6S)-2-[(2S,3S,6S)-6-[(2S,3S)-6-hydroxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one
CID 102025925
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(2R,5R)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate
CID 101348346
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3R)-2-methyl-4-oxo-2,3-dihydropyran-3-yl] acetate
CID 131843119

Frequently Asked Questions

What is the IUPAC name of (6-methyl-5-oxo-2H-pyran-2-yl) acetate?
The IUPAC name of (6-methyl-5-oxo-2H-pyran-2-yl) acetate (CID 13031642) is (6-methyl-5-oxo-2H-pyran-2-yl) acetate.
What is the SMILES notation for (6-methyl-5-oxo-2H-pyran-2-yl) acetate?
The canonical SMILES for (6-methyl-5-oxo-2H-pyran-2-yl) acetate is CC(=O)OC1C=CC(=O)C(C)O1.
What is the InChIKey of (6-methyl-5-oxo-2H-pyran-2-yl) acetate?
The InChIKey is GMRFAZZMYGJAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-7(10)3-4-8(11-5)12-6(2)9/h3-5,8H,1-2H3.
What are the key properties of (6-methyl-5-oxo-2H-pyran-2-yl) acetate?
(6-methyl-5-oxo-2H-pyran-2-yl) acetate has a molecular weight of 170.16 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5-oxo-2H-pyran-2-yl) acetate is sourced from PubChem (CID 13031642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).