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

C12H16O5 — CID 15747718

IUPAC[(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC(=O)[C@@H](CC(C)C=O)O1
InChIInChI=1S/C12H16O5/c1-8(6-13)5-12-11(15)4-3-10(17-12)7-16-9(2)14/h3-4,6,8,10,12H,5,7H2,1-2H3/t8?,10-,12+/m0/s1
InChIKeyADMQSULPIWXCDZ-USQOSVOJSA-N
MW240.25 g/mol
LogP0.67
Rot. Bonds5

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

[(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate (PubChem CID 15747718) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate
PubChem CID15747718
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC(=O)[C@@H](CC(C)C=O)O1
InChIInChI=1S/C12H16O5/c1-8(6-13)5-12-11(15)4-3-10(17-12)7-16-9(2)14/h3-4,6,8,10,12H,5,7H2,1-2H3/t8?,10-,12+/m0/s1
InChIKeyADMQSULPIWXCDZ-USQOSVOJSA-N
XLogP0.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal
CID 15747725
2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propanal
CID 15747726
methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate
CID 10588085
2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propanal
CID 15747716
[(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 15747717
butyl (E)-7-methyl-4,8-dioxooct-2-enoate
CID 58435697
Ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate
CID 102370777
2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal
CID 130035451
Methyl 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate
CID 170920133

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate (CID 15747718) is [(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1C=CC(=O)[C@@H](CC(C)C=O)O1.
What is the InChIKey of [(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The InChIKey is ADMQSULPIWXCDZ-USQOSVOJSA-N. The full InChI is InChI=1S/C12H16O5/c1-8(6-13)5-12-11(15)4-3-10(17-12)7-16-9(2)14/h3-4,6,8,10,12H,5,7H2,1-2H3/t8?,10-,12+/m0/s1.
What are the key properties of [(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
[(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate has a molecular weight of 240.25 g/mol, XLogP of 0.67, 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-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 15747718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).