trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate

C13H16O8 — CID 102577210

IUPACtrimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate
SMILESCCOC1OC(C(=O)OC)=C(C(=O)OC)C=C1C(=O)OC
InChIInChI=1S/C13H16O8/c1-5-20-13-8(11(15)18-3)6-7(10(14)17-2)9(21-13)12(16)19-4/h6,13H,5H2,1-4H3
InChIKeyOPWTVIVJFVHPJW-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.08
Rot. Bonds5

About trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate

trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate (PubChem CID 102577210) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate
PubChem CID102577210
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Nametrimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate
SMILESCCOC1OC(C(=O)OC)=C(C(=O)OC)C=C1C(=O)OC
InChIInChI=1S/C13H16O8/c1-5-20-13-8(11(15)18-3)6-7(10(14)17-2)9(21-13)12(16)19-4/h6,13H,5H2,1-4H3
InChIKeyOPWTVIVJFVHPJW-UHFFFAOYSA-N
XLogP0.08
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.08
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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Related Compounds

Diethyl 2-[(5-methoxy-4-oxopyran-2-yl)methylidene]propanedioate
CID 1811924
(5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate
CID 12927645
diethyl 2-ethoxy-6-(trifluoromethyl)-2H-pyran-3,5-dicarboxylate
CID 132937871
1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate
CID 20695349
Propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 20695351
1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane
CID 161145625
5-Ethoxy-2-methoxy-3,3-dimethyl-2H-pyran-6-one
CID 14434458
[2-[[(2Z)-2-(3-methyl-5-oxofuran-2-ylidene)ethoxy]methyl]-5-oxopyran-2-yl] acetate
CID 71732353
5-O-ethyl 3-O,6-O-dimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate
CID 102577211
methyl (2R)-2-methoxy-4-methyl-2H-pyran-6-carboxylate
CID 125474484
methyl (2S)-2-methoxy-4-methyl-2H-pyran-6-carboxylate
CID 125474489
methyl (2S)-2-methoxy-3,4-dimethyl-2H-pyran-6-carboxylate
CID 125474655

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate?
The IUPAC name of trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate (CID 102577210) is trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate.
What is the SMILES notation for trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate?
The canonical SMILES for trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate is CCOC1OC(C(=O)OC)=C(C(=O)OC)C=C1C(=O)OC.
What is the InChIKey of trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate?
The InChIKey is OPWTVIVJFVHPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O8/c1-5-20-13-8(11(15)18-3)6-7(10(14)17-2)9(21-13)12(16)19-4/h6,13H,5H2,1-4H3.
What are the key properties of trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate?
trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate has a molecular weight of 300.26 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-ethoxy-2H-pyran-3,5,6-tricarboxylate is sourced from PubChem (CID 102577210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).