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

C13H18O6 — CID 15747727

IUPAC[1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate
SMILESCC(=O)OC(OC(C)=O)C(C)C[C@@H]1OCC=CC1=O
InChIInChI=1S/C13H18O6/c1-8(7-12-11(16)5-4-6-17-12)13(18-9(2)14)19-10(3)15/h4-5,8,12-13H,6-7H2,1-3H3/t8?,12-/m0/s1
InChIKeyKNJBCRCIJVERMU-MYIOLCAUSA-N
MW270.28 g/mol
LogP0.99
Rot. Bonds5

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

[1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate (PubChem CID 15747727) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate
PubChem CID15747727
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate
SMILESCC(=O)OC(OC(C)=O)C(C)C[C@@H]1OCC=CC1=O
InChIInChI=1S/C13H18O6/c1-8(7-12-11(16)5-4-6-17-12)13(18-9(2)14)19-10(3)15/h4-5,8,12-13H,6-7H2,1-3H3/t8?,12-/m0/s1
InChIKeyKNJBCRCIJVERMU-MYIOLCAUSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.99
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-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate?
The IUPAC name of [1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate (CID 15747727) is [1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate.
What is the SMILES notation for [1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate?
The canonical SMILES for [1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate is CC(=O)OC(OC(C)=O)C(C)C[C@@H]1OCC=CC1=O.
What is the InChIKey of [1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate?
The InChIKey is KNJBCRCIJVERMU-MYIOLCAUSA-N. The full InChI is InChI=1S/C13H18O6/c1-8(7-12-11(16)5-4-6-17-12)13(18-9(2)14)19-10(3)15/h4-5,8,12-13H,6-7H2,1-3H3/t8?,12-/m0/s1.
What are the key properties of [1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate?
[1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate has a molecular weight of 270.28 g/mol, XLogP of 0.99, 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-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate is sourced from PubChem (CID 15747727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).