dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate

C23H26O5 — CID 101396220

IUPACdimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(\C)CC(c3ccccc3)CC(=O)/C(C)=C\2C1
InChIInChI=1S/C23H26O5/c1-14-10-17(16-8-6-5-7-9-16)11-20(24)15(2)19-13-23(12-18(14)19,21(25)27-3)22(26)28-4/h5-9,17H,10-13H2,1-4H3/b18-14-,19-15-
InChIKeyYQVPHYLNYGAWSA-DJTQBEGKSA-N
MW382.46 g/mol
LogP3.89
Rot. Bonds3

About dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate

dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 101396220) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID101396220
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Namedimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(\C)CC(c3ccccc3)CC(=O)/C(C)=C\2C1
InChIInChI=1S/C23H26O5/c1-14-10-17(16-8-6-5-7-9-16)11-20(24)15(2)19-13-23(12-18(14)19,21(25)27-3)22(26)28-4/h5-9,17H,10-13H2,1-4H3/b18-14-,19-15-
InChIKeyYQVPHYLNYGAWSA-DJTQBEGKSA-N
XLogP3.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
CID 71274788
trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate
CID 71276705
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
2-methylidene-5-phenylcyclohexane-1,3-dione
CID 54567672
dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate
CID 177493653
dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
CID 102203706
methyl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117605
methyl (4R,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098458
2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate
CID 101422012
trans-methyl (1R,3S)-1,2,2-trimethyl-3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)cyclopentane-1-carboxylate
CID 51031999
dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 102314109
methyl 2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847626

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate (CID 101396220) is dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(\C)CC(c3ccccc3)CC(=O)/C(C)=C\2C1.
What is the InChIKey of dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is YQVPHYLNYGAWSA-DJTQBEGKSA-N. The full InChI is InChI=1S/C23H26O5/c1-14-10-17(16-8-6-5-7-9-16)11-20(24)15(2)19-13-23(12-18(14)19,21(25)27-3)22(26)28-4/h5-9,17H,10-13H2,1-4H3/b18-14-,19-15-.
What are the key properties of dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 101396220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).