diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate

C12H18O5 — CID 565728

IUPACdiethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=CC(C)O1
InChIInChI=1S/C12H18O5/c1-4-15-10(13)12(11(14)16-5-2)8-6-7-9(3)17-12/h6-7,9H,4-5,8H2,1-3H3
InChIKeyBNMASBYBVUTQBG-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.22
Rot. Bonds4

About diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate

diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate (PubChem CID 565728) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate
PubChem CID565728
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=CC(C)O1
InChIInChI=1S/C12H18O5/c1-4-15-10(13)12(11(14)16-5-2)8-6-7-9(3)17-12/h6-7,9H,4-5,8H2,1-3H3
InChIKeyBNMASBYBVUTQBG-UHFFFAOYSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (2R,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolane-2-carboxylate
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CID 90367073

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate?
The IUPAC name of diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate (CID 565728) is diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=CC(C)O1.
What is the InChIKey of diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate?
The InChIKey is BNMASBYBVUTQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-15-10(13)12(11(14)16-5-2)8-6-7-9(3)17-12/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate?
diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2,5-dihydropyran-6,6-dicarboxylate is sourced from PubChem (CID 565728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).