3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate

C14H18O8 — CID 162787794

IUPAC3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate
SMILESCCOC(=O)C1C(=O)OC(C(=O)OC)=C(C(=O)OC)C1(C)C
InChIInChI=1S/C14H18O8/c1-6-21-11(16)8-12(17)22-9(13(18)20-5)7(10(15)19-4)14(8,2)3/h8H,6H2,1-5H3
InChIKeyZGMDAENTUVVXFD-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.35
Rot. Bonds4

About 3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate

3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate (PubChem CID 162787794) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate
PubChem CID162787794
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate
SMILESCCOC(=O)C1C(=O)OC(C(=O)OC)=C(C(=O)OC)C1(C)C
InChIInChI=1S/C14H18O8/c1-6-21-11(16)8-12(17)22-9(13(18)20-5)7(10(15)19-4)14(8,2)3/h8H,6H2,1-5H3
InChIKeyZGMDAENTUVVXFD-UHFFFAOYSA-N
XLogP0.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Trimethyl 4-methyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787727
Trimethyl 4,4-dimethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787758
Trimethyl 4-ethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787759
Trimethyl 2-oxo-4-propyl-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787792
Trimethyl 4-ethyl-4-methyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787795
3-Isopropyl 5,6-dimethyl 4,4-dimethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787811
Trimethyl 4,4-diethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787812
Triethyl 4-methyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787814
2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10893240

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
The IUPAC name of 3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate (CID 162787794) is 3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
The canonical SMILES for 3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate is CCOC(=O)C1C(=O)OC(C(=O)OC)=C(C(=O)OC)C1(C)C.
What is the InChIKey of 3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
The InChIKey is ZGMDAENTUVVXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c1-6-21-11(16)8-12(17)22-9(13(18)20-5)7(10(15)19-4)14(8,2)3/h8H,6H2,1-5H3.
What are the key properties of 3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate has a molecular weight of 314.29 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O,6-O-dimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate is sourced from PubChem (CID 162787794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).