[(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate

C15H16O4 — CID 101131663

IUPAC[(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC(=O)[C@@H](c2ccc(C)cc2)O1
InChIInChI=1S/C15H16O4/c1-10-3-5-12(6-4-10)15-14(17)8-7-13(19-15)9-18-11(2)16/h3-8,13,15H,9H2,1-2H3/t13-,15+/m0/s1
InChIKeyQLPZEZXTBSJPOE-DZGCQCFKSA-N
MW260.29 g/mol
LogP2.12
Rot. Bonds3

About [(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate

[(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate (PubChem CID 101131663) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is [(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate
PubChem CID101131663
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name[(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC(=O)[C@@H](c2ccc(C)cc2)O1
InChIInChI=1S/C15H16O4/c1-10-3-5-12(6-4-10)15-14(17)8-7-13(19-15)9-18-11(2)16/h3-8,13,15H,9H2,1-2H3/t13-,15+/m0/s1
InChIKeyQLPZEZXTBSJPOE-DZGCQCFKSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate
CID 163794761
[(2R,6R)-2-(4-methoxyphenoxy)-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53305566
(4-methylphenyl)selanylmethyl acetate
CID 139264970
(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
CID 90889510
6-hydroxy-6-methyl-2-(4-methylphenyl)pyran-3-one
CID 102263079
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 7152596
[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 123729634
[6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate
CID 57219399
[(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 122389497
cyclobut-3-ene-1,2-dione;ethyl acetate
CID 160724894
trans-ethyl (1S,2S)-2-(4-methylphenyl)-3-trimethylsilylcyclopropane-1-carboxylate
CID 15191651

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate (CID 101131663) is [(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1C=CC(=O)[C@@H](c2ccc(C)cc2)O1.
What is the InChIKey of [(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The InChIKey is QLPZEZXTBSJPOE-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H16O4/c1-10-3-5-12(6-4-10)15-14(17)8-7-13(19-15)9-18-11(2)16/h3-8,13,15H,9H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of [(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
[(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate has a molecular weight of 260.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(4-methylphenyl)-5-oxo-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 101131663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).