[(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate

C13H18O5 — CID 15747717

IUPAC[(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC(=O)[C@@H](CC(C)C(C)=O)O1
InChIInChI=1S/C13H18O5/c1-8(9(2)14)6-13-12(16)5-4-11(18-13)7-17-10(3)15/h4-5,8,11,13H,6-7H2,1-3H3/t8?,11-,13+/m0/s1
InChIKeyNHPXLXWJBXPISJ-XIWYHIBGSA-N
MW254.28 g/mol
LogP1.06
Rot. Bonds5

About [(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate

[(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate (PubChem CID 15747717) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate
PubChem CID15747717
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC(=O)[C@@H](CC(C)C(C)=O)O1
InChIInChI=1S/C13H18O5/c1-8(9(2)14)6-13-12(16)5-4-11(18-13)7-17-10(3)15/h4-5,8,11,13H,6-7H2,1-3H3/t8?,11-,13+/m0/s1
InChIKeyNHPXLXWJBXPISJ-XIWYHIBGSA-N
XLogP1.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate
CID 44376021
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl acetate
CID 44376039
[6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 14802848
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 14802849
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 15024572
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate
CID 15024570
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 15024571
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 134864916
(4-methyl-2,7-dioxo-8,8a-dihydro-4aH-chromen-8-yl) acetate
CID 78424879
(6R)-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one
CID 15747722
[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate
CID 162854298

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate (CID 15747717) is [(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1C=CC(=O)[C@@H](CC(C)C(C)=O)O1.
What is the InChIKey of [(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The InChIKey is NHPXLXWJBXPISJ-XIWYHIBGSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(9(2)14)6-13-12(16)5-4-11(18-13)7-17-10(3)15/h4-5,8,11,13H,6-7H2,1-3H3/t8?,11-,13+/m0/s1.
What are the key properties of [(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
[(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate has a molecular weight of 254.28 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 15747717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).