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

C13H16O8 — CID 162787758

IUPACtrimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C)(C)C(C(=O)OC)C(=O)O1
InChIInChI=1S/C13H16O8/c1-13(2)6(9(14)18-3)8(12(17)20-5)21-11(16)7(13)10(15)19-4/h7H,1-5H3
InChIKeyVNGVJRBWVDNKPU-UHFFFAOYSA-N
MW300.26 g/mol
LogP-0.04
Rot. Bonds3

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

trimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate (PubChem CID 162787758) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is trimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate
PubChem CID162787758
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Nametrimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C)(C)C(C(=O)OC)C(=O)O1
InChIInChI=1S/C13H16O8/c1-13(2)6(9(14)18-3)8(12(17)20-5)21-11(16)7(13)10(15)19-4/h7H,1-5H3
InChIKeyVNGVJRBWVDNKPU-UHFFFAOYSA-N
XLogP-0.04
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-0.04
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-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
Triethyl 4-methyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787814

Frequently Asked Questions

What is the IUPAC name of trimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
The IUPAC name of trimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate (CID 162787758) is trimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate.
What is the SMILES notation for trimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
The canonical SMILES for trimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate is COC(=O)C1=C(C(=O)OC)C(C)(C)C(C(=O)OC)C(=O)O1.
What is the InChIKey of trimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
The InChIKey is VNGVJRBWVDNKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O8/c1-13(2)6(9(14)18-3)8(12(17)20-5)21-11(16)7(13)10(15)19-4/h7H,1-5H3.
What are the key properties of trimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
trimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate has a molecular weight of 300.26 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4,4-dimethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate is sourced from PubChem (CID 162787758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).