bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate

C23H30O14 — CID 159448034

IUPACbis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
SMILESC.CCCOC(=O)c1cc(C(C)OO)cc(=O)o1.O=C(OCCO)c1cc(C(=O)OCCO)oc(=O)c1
InChIInChI=1S/C11H12O8.C11H14O6.CH4/c12-1-3-17-10(15)7-5-8(19-9(14)6-7)11(16)18-4-2-13;1-3-4-15-11(13)9-5-8(7(2)17-14)6-10(12)16-9;/h5-6,12-13H,1-4H2;5-7,14H,3-4H2,1-2H3;1H4
InChIKeyLSZWIMCZTGVRCY-UHFFFAOYSA-N
MW530.48 g/mol
LogP1.33
Rot. Bonds11

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

bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate (PubChem CID 159448034) has the molecular formula C23H30O14 and a molecular weight of 530.48 g/mol. Its IUPAC name is bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Namebis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
PubChem CID159448034
Molecular FormulaC23H30O14
Molecular Weight530.48 g/mol
Exact Mass530.16
IUPAC Namebis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
SMILESC.CCCOC(=O)c1cc(C(C)OO)cc(=O)o1.O=C(OCCO)c1cc(C(=O)OCCO)oc(=O)c1
InChIInChI=1S/C11H12O8.C11H14O6.CH4/c12-1-3-17-10(15)7-5-8(19-9(14)6-7)11(16)18-4-2-13;1-3-4-15-11(13)9-5-8(7(2)17-14)6-10(12)16-9;/h5-6,12-13H,1-4H2;5-7,14H,3-4H2,1-2H3;1H4
InChIKeyLSZWIMCZTGVRCY-UHFFFAOYSA-N
XLogP1.33
TPSA209.24 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate with MolForge

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Related Compounds

Chorismic Acid
CID 12039
3-((1-Carboxylatoethenyl)oxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 5460312
3-(1-Carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 306
5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid
CID 102515145
Tetraethyl delta4,4'-BI-4H-pyran-2,2',6,6'-tetracarboxylate
CID 3629132
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
4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid
CID 24962614
5-[3-[(2-carboxy-8aH-chromen-5-yl)oxy]-2-hydroxypropoxy]-8aH-chromene-2-carboxylic acid
CID 54187930
(3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 54448451

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The IUPAC name of bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate (CID 159448034) is bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate.
What is the SMILES notation for bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The canonical SMILES for bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate is C.CCCOC(=O)c1cc(C(C)OO)cc(=O)o1.O=C(OCCO)c1cc(C(=O)OCCO)oc(=O)c1.
What is the InChIKey of bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The InChIKey is LSZWIMCZTGVRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O8.C11H14O6.CH4/c12-1-3-17-10(15)7-5-8(19-9(14)6-7)11(16)18-4-2-13;1-3-4-15-11(13)9-5-8(7(2)17-14)6-10(12)16-9;/h5-6,12-13H,1-4H2;5-7,14H,3-4H2,1-2H3;1H4.
What are the key properties of bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate has a molecular weight of 530.48 g/mol, XLogP of 1.33, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate;methane;propyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate is sourced from PubChem (CID 159448034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).