dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate

C16H20O6 — CID 71274788

IUPACdimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(\C)COCC(=O)/C(C)=C\2C1
InChIInChI=1S/C16H20O6/c1-9-7-22-8-13(17)10(2)12-6-16(5-11(9)12,14(18)20-3)15(19)21-4/h5-8H2,1-4H3/b11-9-,12-10-
InChIKeyUNMCLHGATFXEDK-HWAYABPNSA-N
MW308.33 g/mol
LogP1.34
Rot. Bonds2

About dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate

dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate (PubChem CID 71274788) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
PubChem CID71274788
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namedimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(\C)COCC(=O)/C(C)=C\2C1
InChIInChI=1S/C16H20O6/c1-9-7-22-8-13(17)10(2)12-6-16(5-11(9)12,14(18)20-3)15(19)21-4/h5-8H2,1-4H3/b11-9-,12-10-
InChIKeyUNMCLHGATFXEDK-HWAYABPNSA-N
XLogP1.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate with MolForge

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Related Compounds

trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate
CID 71276705
3-O-tert-butyl 8-O,8-O'-dimethyl 1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate
CID 71270165
dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
CID 101396220
dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate
CID 102519943
dimethyl 3-[[ethyl(dimethyl)silyl]methyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 102245976
diethyl 5-oxo-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate
CID 71603292
dimethyl 3,3-dimethyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101364484
dimethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
CID 58243403
dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 102415851
methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate
CID 54357445

Frequently Asked Questions

What is the IUPAC name of dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate?
The IUPAC name of dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate (CID 71274788) is dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate.
What is the SMILES notation for dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate?
The canonical SMILES for dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(\C)COCC(=O)/C(C)=C\2C1.
What is the InChIKey of dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate?
The InChIKey is UNMCLHGATFXEDK-HWAYABPNSA-N. The full InChI is InChI=1S/C16H20O6/c1-9-7-22-8-13(17)10(2)12-6-16(5-11(9)12,14(18)20-3)15(19)21-4/h5-8H2,1-4H3/b11-9-,12-10-.
What are the key properties of dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate?
dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate is sourced from PubChem (CID 71274788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).