diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate

C12H18O6 — CID 130292917

IUPACdiethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate
SMILESCCOC(=O)C1=C[C@@H](C)C[C@@](O)(C(=O)OCC)O1
InChIInChI=1S/C12H18O6/c1-4-16-10(13)9-6-8(3)7-12(15,18-9)11(14)17-5-2/h6,8,15H,4-5,7H2,1-3H3/t8-,12+/m1/s1
InChIKeyXMHXKDCIZJQUOZ-PELKAZGASA-N
MW258.27 g/mol
LogP0.74
Rot. Bonds4

About diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate

diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate (PubChem CID 130292917) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate
PubChem CID130292917
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namediethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate
SMILESCCOC(=O)C1=C[C@@H](C)C[C@@](O)(C(=O)OCC)O1
InChIInChI=1S/C12H18O6/c1-4-16-10(13)9-6-8(3)7-12(15,18-9)11(14)17-5-2/h6,8,15H,4-5,7H2,1-3H3/t8-,12+/m1/s1
InChIKeyXMHXKDCIZJQUOZ-PELKAZGASA-N
XLogP0.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate?
The IUPAC name of diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate (CID 130292917) is diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate.
What is the SMILES notation for diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate?
The canonical SMILES for diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate is CCOC(=O)C1=C[C@@H](C)C[C@@](O)(C(=O)OCC)O1.
What is the InChIKey of diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate?
The InChIKey is XMHXKDCIZJQUOZ-PELKAZGASA-N. The full InChI is InChI=1S/C12H18O6/c1-4-16-10(13)9-6-8(3)7-12(15,18-9)11(14)17-5-2/h6,8,15H,4-5,7H2,1-3H3/t8-,12+/m1/s1.
What are the key properties of diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate?
diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,4S)-2-hydroxy-4-methyl-3,4-dihydropyran-2,6-dicarboxylate is sourced from PubChem (CID 130292917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).