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

C16H22O8 — CID 15747719

IUPAC[(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC(=O)[C@@H](CC(C)C(OC(C)=O)OC(C)=O)O1
InChIInChI=1S/C16H22O8/c1-9(16(22-11(3)18)23-12(4)19)7-15-14(20)6-5-13(24-15)8-21-10(2)17/h5-6,9,13,15-16H,7-8H2,1-4H3/t9?,13-,15+/m0/s1
InChIKeyGMUUTJQLYSWOJU-QOEIZOLYSA-N
MW342.34 g/mol
LogP0.92
Rot. Bonds7

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

[(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate (PubChem CID 15747719) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is [(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate
PubChem CID15747719
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name[(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC(=O)[C@@H](CC(C)C(OC(C)=O)OC(C)=O)O1
InChIInChI=1S/C16H22O8/c1-9(16(22-11(3)18)23-12(4)19)7-15-14(20)6-5-13(24-15)8-21-10(2)17/h5-6,9,13,15-16H,7-8H2,1-4H3/t9?,13-,15+/m0/s1
InChIKeyGMUUTJQLYSWOJU-QOEIZOLYSA-N
XLogP0.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305270
[1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate
CID 15747723
6-(2-methylpropyl)-2-octoxy-2H-pyran-5-one
CID 20036399
6-Ethyl-5-oxo-5,6-dihydro-2H-pyran-2-yl 3-methylbutanoate
CID 20039207
diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate
CID 10521669
[1-acetyloxy-2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propyl] acetate
CID 15747715
[1-acetyloxy-2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate
CID 15747727
[1-acetyloxy-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate
CID 15747728
[1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate
CID 15747729
[1-acetyloxy-2,2-dimethyl-3-(5-oxo-2H-pyran-6-yl)propyl] acetate
CID 21634779
[6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate
CID 46211126
6-(3-Methylpent-4-en-1-yl)-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 71410671

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate (CID 15747719) is [(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1C=CC(=O)[C@@H](CC(C)C(OC(C)=O)OC(C)=O)O1.
What is the InChIKey of [(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The InChIKey is GMUUTJQLYSWOJU-QOEIZOLYSA-N. The full InChI is InChI=1S/C16H22O8/c1-9(16(22-11(3)18)23-12(4)19)7-15-14(20)6-5-13(24-15)8-21-10(2)17/h5-6,9,13,15-16H,7-8H2,1-4H3/t9?,13-,15+/m0/s1.
What are the key properties of [(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate?
[(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate has a molecular weight of 342.34 g/mol, XLogP of 0.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(3,3-diacetyloxy-2-methylpropyl)-5-oxo-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 15747719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).