diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate

C13H20O5 — CID 91704153

IUPACdiethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)O[C@@H](C)C=C[C@H]1C
InChIInChI=1S/C13H20O5/c1-5-16-11(14)13(12(15)17-6-2)9(3)7-8-10(4)18-13/h7-10H,5-6H2,1-4H3/t9-,10+/m1/s1
InChIKeyMNVACBKKIFTRRE-ZJUUUORDSA-N
MW256.30 g/mol
LogP1.46
Rot. Bonds4

About diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate

diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate (PubChem CID 91704153) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate
PubChem CID91704153
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)O[C@@H](C)C=C[C@H]1C
InChIInChI=1S/C13H20O5/c1-5-16-11(14)13(12(15)17-6-2)9(3)7-8-10(4)18-13/h7-10H,5-6H2,1-4H3/t9-,10+/m1/s1
InChIKeyMNVACBKKIFTRRE-ZJUUUORDSA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.46
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

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
methyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 139026615
Diethyl 2-methoxy-2,5-dihydropyran-6,6-dicarboxylate
CID 12200212
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
Diethyl 3,6-dihydro-2H-pyran-2,2-dicarboxylate
CID 556968
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-4-methyl-, diethyl ester
CID 565258
methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 131243860
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 134996809
methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 135014820
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-6-methyl-, diethyl ester
CID 565728
Ethyl 6-methyl-2,5-dihydropyran-6-carboxylate
CID 10583282

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate?
The IUPAC name of diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate (CID 91704153) is diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate.
What is the SMILES notation for diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate?
The canonical SMILES for diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)O[C@@H](C)C=C[C@H]1C.
What is the InChIKey of diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate?
The InChIKey is MNVACBKKIFTRRE-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20O5/c1-5-16-11(14)13(12(15)17-6-2)9(3)7-8-10(4)18-13/h7-10H,5-6H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate?
diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,5R)-2,5-dimethyl-2,5-dihydropyran-6,6-dicarboxylate is sourced from PubChem (CID 91704153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).