4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol

C21H28O12 — CID 157069650

IUPAC4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol
SMILESC.CC(=O)c1cc(C(C)=O)oc(=O)c1.CCOC(=O)c1cc(C(C)OO)cc(=O)o1.OCO
InChIInChI=1S/C10H12O6.C9H8O4.CH4O2.CH4/c1-3-14-10(12)8-4-7(6(2)16-13)5-9(11)15-8;1-5(10)7-3-8(6(2)11)13-9(12)4-7;2-1-3;/h4-6,13H,3H2,1-2H3;3-4H,1-2H3;2-3H,1H2;1H4
InChIKeyACGWFOSIGKNEDM-UHFFFAOYSA-N
MW472.44 g/mol
LogP1.98
Rot. Bonds6

About 4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol

4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol (PubChem CID 157069650) has the molecular formula C21H28O12 and a molecular weight of 472.44 g/mol. Its IUPAC name is 4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol.

Molecular Properties

Compound Name4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol
PubChem CID157069650
Molecular FormulaC21H28O12
Molecular Weight472.44 g/mol
Exact Mass472.16
IUPAC Name4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol
SMILESC.CC(=O)c1cc(C(C)=O)oc(=O)c1.CCOC(=O)c1cc(C(C)OO)cc(=O)o1.OCO
InChIInChI=1S/C10H12O6.C9H8O4.CH4O2.CH4/c1-3-14-10(12)8-4-7(6(2)16-13)5-9(11)15-8;1-5(10)7-3-8(6(2)11)13-9(12)4-7;2-1-3;/h4-6,13H,3H2,1-2H3;3-4H,1-2H3;2-3H,1H2;1H4
InChIKeyACGWFOSIGKNEDM-UHFFFAOYSA-N
XLogP1.98
TPSA190.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate
CID 11988956
Bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate
CID 20695347
Ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 20695350
Propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 20695351
Propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 20695352
Methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate
CID 58275159
Methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate
CID 58733732
Bis(2-hydroxypropyl) 6-oxopyran-2,4-dicarboxylate
CID 69990411
[2-Acetyl-6-(methoxymethyl)-5-methyl-4-oxopyran-3-yl] acetate;5-hydroxy-2-(hydroxymethyl)pyran-4-one
CID 88407160
4,6-Diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methanediol
CID 91290525
Bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 91509714
Bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 159448034

Frequently Asked Questions

What is the IUPAC name of 4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol?
The IUPAC name of 4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol (CID 157069650) is 4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol.
What is the SMILES notation for 4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol?
The canonical SMILES for 4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol is C.CC(=O)c1cc(C(C)=O)oc(=O)c1.CCOC(=O)c1cc(C(C)OO)cc(=O)o1.OCO.
What is the InChIKey of 4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol?
The InChIKey is ACGWFOSIGKNEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6.C9H8O4.CH4O2.CH4/c1-3-14-10(12)8-4-7(6(2)16-13)5-9(11)15-8;1-5(10)7-3-8(6(2)11)13-9(12)4-7;2-1-3;/h4-6,13H,3H2,1-2H3;3-4H,1-2H3;2-3H,1H2;1H4.
What are the key properties of 4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol?
4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol has a molecular weight of 472.44 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol is sourced from PubChem (CID 157069650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).