[(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate

C9H12O4 — CID 10976150

IUPAC[(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)C[C@H](C)O1
InChIInChI=1S/C9H12O4/c1-6-3-8(11)4-9(13-6)5-12-7(2)10/h4,6H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyJTFWIRNLWDELCF-LURJTMIESA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds2

About [(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate

[(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate (PubChem CID 10976150) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate
PubChem CID10976150
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)C[C@H](C)O1
InChIInChI=1S/C9H12O4/c1-6-3-8(11)4-9(13-6)5-12-7(2)10/h4,6H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyJTFWIRNLWDELCF-LURJTMIESA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Annularin H
CID 11423970
(2R)-3-methoxy-2-(2-oxobutyl)-2H-furan-5-one
CID 102055875
3-methoxy-2-(2-oxobutyl)-2H-uran-5-one
CID 101474327
methyl 2-(3-methoxy-5-oxo-2H-furan-2-yl)acetate
CID 15263494
[(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11231025
[3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14157780
2-(Acetylethoxycarbonylmethylene)tetrahydrofuran
CID 129792143
Phomasparapyrone A
CID 170990838
Phomasparapyrone B
CID 170990839
4-Methoxy-6-(2-oxopropyl)pyran-2-one
CID 587664
4H-Pyran-3-carboxylic acid, 2,6-dimethyl-4-oxo-, ethyl ester
CID 10910444
4H-Pyran-3-carboxylic acid, 2,6-dimethyl-4-oxo-, methyl ester
CID 12281371

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate?
The IUPAC name of [(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate (CID 10976150) is [(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate.
What is the SMILES notation for [(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate?
The canonical SMILES for [(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate is CC(=O)OCC1=CC(=O)C[C@H](C)O1.
What is the InChIKey of [(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate?
The InChIKey is JTFWIRNLWDELCF-LURJTMIESA-N. The full InChI is InChI=1S/C9H12O4/c1-6-3-8(11)4-9(13-6)5-12-7(2)10/h4,6H,3,5H2,1-2H3/t6-/m0/s1.
What are the key properties of [(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate?
[(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-4-oxo-2,3-dihydropyran-6-yl]methyl acetate is sourced from PubChem (CID 10976150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).