dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate

C12H16O5 — CID 15338544

IUPACdimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC(=O)C[C@@H](C)[C@]1(C)C(=O)OC
InChIInChI=1S/C12H16O5/c1-7-5-8(13)6-9(10(14)16-3)12(7,2)11(15)17-4/h6-7H,5H2,1-4H3/t7-,12+/m1/s1
InChIKeyFYPHHUBEIKMEBO-KRTXAFLBSA-N
MW240.25 g/mol
LogP0.87
Rot. Bonds2

About dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate

dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate (PubChem CID 15338544) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate
PubChem CID15338544
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namedimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC(=O)C[C@@H](C)[C@]1(C)C(=O)OC
InChIInChI=1S/C12H16O5/c1-7-5-8(13)6-9(10(14)16-3)12(7,2)11(15)17-4/h6-7H,5H2,1-4H3/t7-,12+/m1/s1
InChIKeyFYPHHUBEIKMEBO-KRTXAFLBSA-N
XLogP0.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-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 dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate (CID 15338544) is dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate is COC(=O)C1=CC(=O)C[C@@H](C)[C@]1(C)C(=O)OC.
What is the InChIKey of dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate?
The InChIKey is FYPHHUBEIKMEBO-KRTXAFLBSA-N. The full InChI is InChI=1S/C12H16O5/c1-7-5-8(13)6-9(10(14)16-3)12(7,2)11(15)17-4/h6-7H,5H2,1-4H3/t7-,12+/m1/s1.
What are the key properties of dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate?
dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 15338544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).