diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate

C14H20O5 — CID 102195843

IUPACdiethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate
SMILESCCOC(=O)C1=C[C@@H](C)C(C(=O)OCC)=C[C@H](C)O1
InChIInChI=1S/C14H20O5/c1-5-17-13(15)11-8-10(4)19-12(7-9(11)3)14(16)18-6-2/h7-10H,5-6H2,1-4H3/t9-,10+/m1/s1
InChIKeyWFNZFFUWGZCWEC-ZJUUUORDSA-N
MW268.31 g/mol
LogP1.98
Rot. Bonds4

About diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate

diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate (PubChem CID 102195843) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate
PubChem CID102195843
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namediethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate
SMILESCCOC(=O)C1=C[C@@H](C)C(C(=O)OCC)=C[C@H](C)O1
InChIInChI=1S/C14H20O5/c1-5-17-13(15)11-8-10(4)19-12(7-9(11)3)14(16)18-6-2/h7-10H,5-6H2,1-4H3/t9-,10+/m1/s1
InChIKeyWFNZFFUWGZCWEC-ZJUUUORDSA-N
XLogP1.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate?
The IUPAC name of diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate (CID 102195843) is diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate.
What is the SMILES notation for diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate?
The canonical SMILES for diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate is CCOC(=O)C1=C[C@@H](C)C(C(=O)OCC)=C[C@H](C)O1.
What is the InChIKey of diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate?
The InChIKey is WFNZFFUWGZCWEC-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-17-13(15)11-8-10(4)19-12(7-9(11)3)14(16)18-6-2/h7-10H,5-6H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate?
diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.98, 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-dihydrooxepine-4,7-dicarboxylate is sourced from PubChem (CID 102195843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).