5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate

C14H18O8 — CID 102577211

IUPAC5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC)OC(OCC)C(C(=O)OC)=C1
InChIInChI=1S/C14H18O8/c1-5-20-12(16)8-7-9(11(15)18-3)14(21-6-2)22-10(8)13(17)19-4/h7,14H,5-6H2,1-4H3
InChIKeyHILKLLXQHHNKTG-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.47
Rot. Bonds6

About 5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate

5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate (PubChem CID 102577211) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is 5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate
PubChem CID102577211
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC)OC(OCC)C(C(=O)OC)=C1
InChIInChI=1S/C14H18O8/c1-5-20-12(16)8-7-9(11(15)18-3)14(21-6-2)22-10(8)13(17)19-4/h7,14H,5-6H2,1-4H3
InChIKeyHILKLLXQHHNKTG-UHFFFAOYSA-N
XLogP0.47
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate?
The IUPAC name of 5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate (CID 102577211) is 5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate?
The canonical SMILES for 5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate is CCOC(=O)C1=C(C(=O)OC)OC(OCC)C(C(=O)OC)=C1.
What is the InChIKey of 5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate?
The InChIKey is HILKLLXQHHNKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c1-5-20-12(16)8-7-9(11(15)18-3)14(21-6-2)22-10(8)13(17)19-4/h7,14H,5-6H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate?
5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate has a molecular weight of 314.29 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate is sourced from PubChem (CID 102577211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).