diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C17H22O8 — CID 10498309

IUPACdiethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@]2(OC)C=C[C@H]1[C@](C=O)(OC)C2=O
InChIInChI=1S/C17H22O8/c1-5-24-13(19)11-10-7-8-16(22-3,12(11)14(20)25-6-2)15(21)17(10,9-18)23-4/h7-12H,5-6H2,1-4H3/t10-,11+,12+,16-,17+/m1/s1
InChIKeyZDIUBORGFARUBJ-XJSUSFSXSA-N
MW354.36 g/mol
LogP0.08
Rot. Bonds7

About diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 10498309) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID10498309
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Namediethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@]2(OC)C=C[C@H]1[C@](C=O)(OC)C2=O
InChIInChI=1S/C17H22O8/c1-5-24-13(19)11-10-7-8-16(22-3,12(11)14(20)25-6-2)15(21)17(10,9-18)23-4/h7-12H,5-6H2,1-4H3/t10-,11+,12+,16-,17+/m1/s1
InChIKeyZDIUBORGFARUBJ-XJSUSFSXSA-N
XLogP0.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 10498309) is diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@]2(OC)C=C[C@H]1[C@](C=O)(OC)C2=O.
What is the InChIKey of diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is ZDIUBORGFARUBJ-XJSUSFSXSA-N. The full InChI is InChI=1S/C17H22O8/c1-5-24-13(19)11-10-7-8-16(22-3,12(11)14(20)25-6-2)15(21)17(10,9-18)23-4/h7-12H,5-6H2,1-4H3/t10-,11+,12+,16-,17+/m1/s1.
What are the key properties of diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 354.36 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2R,3S,4R,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 10498309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).