1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate

C14H16O10 — CID 20695349

IUPAC1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate
SMILESCCOC(=O)CC(=O)OCOC(=O)c1cc(C(C)OO)cc(=O)o1
InChIInChI=1S/C14H16O10/c1-3-20-11(15)6-12(16)21-7-22-14(18)10-4-9(8(2)24-19)5-13(17)23-10/h4-5,8,19H,3,6-7H2,1-2H3
InChIKeyVSVPLQIXHJBPPA-UHFFFAOYSA-N
MW344.27 g/mol
LogP0.80
Rot. Bonds8

About 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate

1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate (PubChem CID 20695349) has the molecular formula C14H16O10 and a molecular weight of 344.27 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate
PubChem CID20695349
Molecular FormulaC14H16O10
Molecular Weight344.27 g/mol
Exact Mass344.07
IUPAC Name1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate
SMILESCCOC(=O)CC(=O)OCOC(=O)c1cc(C(C)OO)cc(=O)o1
InChIInChI=1S/C14H16O10/c1-3-20-11(15)6-12(16)21-7-22-14(18)10-4-9(8(2)24-19)5-13(17)23-10/h4-5,8,19H,3,6-7H2,1-2H3
InChIKeyVSVPLQIXHJBPPA-UHFFFAOYSA-N
XLogP0.80
TPSA138.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

Propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 20695351
Bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 91509714
Bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate;methane;propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 160524824
1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane
CID 161145625
trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate
CID 102577210
5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate
CID 102577211

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate?
The IUPAC name of 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate (CID 20695349) is 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate is CCOC(=O)CC(=O)OCOC(=O)c1cc(C(C)OO)cc(=O)o1.
What is the InChIKey of 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate?
The InChIKey is VSVPLQIXHJBPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O10/c1-3-20-11(15)6-12(16)21-7-22-14(18)10-4-9(8(2)24-19)5-13(17)23-10/h4-5,8,19H,3,6-7H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate?
1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate has a molecular weight of 344.27 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate is sourced from PubChem (CID 20695349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).