dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate

C16H22O5 — CID 101073217

IUPACdimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2CC(=O)CC/C=C\[C@]2(C)C1
InChIInChI=1S/C16H22O5/c1-15-7-5-4-6-12(17)8-11(15)9-16(10-15,13(18)20-2)14(19)21-3/h5,7,11H,4,6,8-10H2,1-3H3/b7-5-/t11-,15+/m0/s1
InChIKeyKPUWDXPUQFFGDQ-NCRJEPMUSA-N
MW294.35 g/mol
LogP2.04
Rot. Bonds2

About dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate

dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 101073217) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID101073217
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2CC(=O)CC/C=C\[C@]2(C)C1
InChIInChI=1S/C16H22O5/c1-15-7-5-4-6-12(17)8-11(15)9-16(10-15,13(18)20-2)14(19)21-3/h5,7,11H,4,6,8-10H2,1-3H3/b7-5-/t11-,15+/m0/s1
InChIKeyKPUWDXPUQFFGDQ-NCRJEPMUSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate with MolForge

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Related Compounds

methyl (3R,3aR,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 10539422
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 10753324
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester
CID 14037076
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 14037079
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester
CID 102444866
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 11601355
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Acutifolane A
CID 42608171
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (CID 101073217) is dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2CC(=O)CC/C=C\[C@]2(C)C1.
What is the InChIKey of dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is KPUWDXPUQFFGDQ-NCRJEPMUSA-N. The full InChI is InChI=1S/C16H22O5/c1-15-7-5-4-6-12(17)8-11(15)9-16(10-15,13(18)20-2)14(19)21-3/h5,7,11H,4,6,8-10H2,1-3H3/b7-5-/t11-,15+/m0/s1.
What are the key properties of dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,8Z,9aR)-9a-methyl-5-oxo-1,3,3a,4,6,7-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 101073217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).