bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate

C22H26O16 — CID 160524824

IUPACbis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
SMILESC.CCC(=O)OCOC(=O)c1cc(C(C)OO)cc(=O)o1.O=C(OCO)c1cc(C(=O)OCO)oc(=O)c1
InChIInChI=1S/C12H14O8.C9H8O8.CH4/c1-3-10(13)17-6-18-12(15)9-4-8(7(2)20-16)5-11(14)19-9;10-3-15-8(13)5-1-6(9(14)16-4-11)17-7(12)2-5;/h4-5,7,16H,3,6H2,1-2H3;1-2,10-11H,3-4H2;1H4
InChIKeyQUTFMYFIQQRBAK-UHFFFAOYSA-N
MW546.43 g/mol
LogP0.75
Rot. Bonds10

About bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate

bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate (PubChem CID 160524824) has the molecular formula C22H26O16 and a molecular weight of 546.43 g/mol. Its IUPAC name is bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Namebis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
PubChem CID160524824
Molecular FormulaC22H26O16
Molecular Weight546.43 g/mol
Exact Mass546.12
IUPAC Namebis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
SMILESC.CCC(=O)OCOC(=O)c1cc(C(C)OO)cc(=O)o1.O=C(OCO)c1cc(C(=O)OCO)oc(=O)c1
InChIInChI=1S/C12H14O8.C9H8O8.CH4/c1-3-10(13)17-6-18-12(15)9-4-8(7(2)20-16)5-11(14)19-9;10-3-15-8(13)5-1-6(9(14)16-4-11)17-7(12)2-5;/h4-5,7,16H,3,6H2,1-2H3;1-2,10-11H,3-4H2;1H4
InChIKeyQUTFMYFIQQRBAK-UHFFFAOYSA-N
XLogP0.75
TPSA235.54 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.43
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

Bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate
CID 20695348
1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate
CID 20695349
Propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 20695351
Bis(2-hydroxypropyl) 6-oxopyran-2,4-dicarboxylate
CID 69990411
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
4,6-Diacetylpyran-2-one;ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate;methane;methanediol
CID 157069650
Bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 159448034
1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane
CID 161145625
Bis(1,2-dihydroxyethyl) 3-ethylidenefuran-2,5-dicarboxylate
CID 175109987

Frequently Asked Questions

What is the IUPAC name of bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The IUPAC name of bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate (CID 160524824) is bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate.
What is the SMILES notation for bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The canonical SMILES for bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate is C.CCC(=O)OCOC(=O)c1cc(C(C)OO)cc(=O)o1.O=C(OCO)c1cc(C(=O)OCO)oc(=O)c1.
What is the InChIKey of bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The InChIKey is QUTFMYFIQQRBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8.C9H8O8.CH4/c1-3-10(13)17-6-18-12(15)9-4-8(7(2)20-16)5-11(14)19-9;10-3-15-8(13)5-1-6(9(14)16-4-11)17-7(12)2-5;/h4-5,7,16H,3,6H2,1-2H3;1-2,10-11H,3-4H2;1H4.
What are the key properties of bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate has a molecular weight of 546.43 g/mol, XLogP of 0.75, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate is sourced from PubChem (CID 160524824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).