triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate

C15H20O8 — CID 162787814

IUPACtriethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(C)C(C(=O)OCC)C(=O)O1
InChIInChI=1S/C15H20O8/c1-5-20-12(16)9-8(4)10(13(17)21-6-2)14(18)23-11(9)15(19)22-7-3/h8,10H,5-7H2,1-4H3
InChIKeyWTBFGYAPYJRBLP-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.74
Rot. Bonds6

About triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate

triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate (PubChem CID 162787814) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate
PubChem CID162787814
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Nametriethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(C)C(C(=O)OCC)C(=O)O1
InChIInChI=1S/C15H20O8/c1-5-20-12(16)9-8(4)10(13(17)21-6-2)14(18)23-11(9)15(19)22-7-3/h8,10H,5-7H2,1-4H3
InChIKeyWTBFGYAPYJRBLP-UHFFFAOYSA-N
XLogP0.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.74
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
3-Ethyl 5,6-dimethyl 4,4-dimethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787794
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
Dimethyl 2,6-bis(acetyloxymethyl)-4-oxopyran-3,5-dicarboxylate
CID 15420875
Diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate
CID 15420878

Frequently Asked Questions

What is the IUPAC name of triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate?
The IUPAC name of triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate (CID 162787814) is triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate.
What is the SMILES notation for triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate?
The canonical SMILES for triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(C)C(C(=O)OCC)C(=O)O1.
What is the InChIKey of triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate?
The InChIKey is WTBFGYAPYJRBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O8/c1-5-20-12(16)9-8(4)10(13(17)21-6-2)14(18)23-11(9)15(19)22-7-3/h8,10H,5-7H2,1-4H3.
What are the key properties of triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate?
triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate has a molecular weight of 328.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-methyl-2-oxo-3,4-dihydropyran-3,5,6-tricarboxylate is sourced from PubChem (CID 162787814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).