[1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate

C14H20O6 — CID 15747715

IUPAC[1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate
SMILESCC(=O)OC(OC(C)=O)C(C)C[C@@H]1O[C@@H](C)C=CC1=O
InChIInChI=1S/C14H20O6/c1-8(14(19-10(3)15)20-11(4)16)7-13-12(17)6-5-9(2)18-13/h5-6,8-9,13-14H,7H2,1-4H3/t8?,9-,13-/m0/s1
InChIKeyAUQBTBJDCFPZJJ-JDRUZZMFSA-N
MW284.31 g/mol
LogP1.38
Rot. Bonds5

About [1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate

[1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate (PubChem CID 15747715) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is [1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate
PubChem CID15747715
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name[1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate
SMILESCC(=O)OC(OC(C)=O)C(C)C[C@@H]1O[C@@H](C)C=CC1=O
InChIInChI=1S/C14H20O6/c1-8(14(19-10(3)15)20-11(4)16)7-13-12(17)6-5-9(2)18-13/h5-6,8-9,13-14H,7H2,1-4H3/t8?,9-,13-/m0/s1
InChIKeyAUQBTBJDCFPZJJ-JDRUZZMFSA-N
XLogP1.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-Butyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 20039209
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
[6-(4-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate
CID 134891210
[5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate
CID 135053300
[(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate
CID 135074985
[1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate
CID 15747723
6-Ethoxy-2-(propan-2-yl)-2H-pyran-3(6H)-one
CID 13041085
2-dodecoxy-6-propan-2-yl-2H-pyran-5-one
CID 13195913
6-cetyloxy-2-isopropyl-2H-pyran-3(6H)-one
CID 13392722
5-Oxo-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-yl acetate
CID 15917836
2-dodecoxy-6-(2-methylpropyl)-2H-pyran-5-one
CID 20036396
6-(2-methylpropyl)-2-octoxy-2H-pyran-5-one
CID 20036399

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate?
The IUPAC name of [1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate (CID 15747715) is [1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate.
What is the SMILES notation for [1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate?
The canonical SMILES for [1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate is CC(=O)OC(OC(C)=O)C(C)C[C@@H]1O[C@@H](C)C=CC1=O.
What is the InChIKey of [1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate?
The InChIKey is AUQBTBJDCFPZJJ-JDRUZZMFSA-N. The full InChI is InChI=1S/C14H20O6/c1-8(14(19-10(3)15)20-11(4)16)7-13-12(17)6-5-9(2)18-13/h5-6,8-9,13-14H,7H2,1-4H3/t8?,9-,13-/m0/s1.
What are the key properties of [1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate?
[1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate has a molecular weight of 284.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate is sourced from PubChem (CID 15747715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).