methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate

C15H17NO5 — CID 10402013

IUPACmethyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate
SMILESCOC(=O)C1(C(C)=O)CC2=C(C[C@H]3C(=O)NC(=O)[C@H]3C2)C1
InChIInChI=1S/C15H17NO5/c1-7(17)15(14(20)21-2)5-8-3-10-11(4-9(8)6-15)13(19)16-12(10)18/h10-11H,3-6H2,1-2H3,(H,16,18,19)/t10-,11+,15?
InChIKeySIAXHYAQBQTJAY-YWXMQNBFSA-N
MW291.30 g/mol
LogP0.51
Rot. Bonds2

About methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate

methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate (PubChem CID 10402013) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate
PubChem CID10402013
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate
SMILESCOC(=O)C1(C(C)=O)CC2=C(C[C@H]3C(=O)NC(=O)[C@H]3C2)C1
InChIInChI=1S/C15H17NO5/c1-7(17)15(14(20)21-2)5-8-3-10-11(4-9(8)6-15)13(19)16-12(10)18/h10-11H,3-6H2,1-2H3,(H,16,18,19)/t10-,11+,15?
InChIKeySIAXHYAQBQTJAY-YWXMQNBFSA-N
XLogP0.51
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate with MolForge

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Related Compounds

dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
methyl 5-acetylspiro[2.3]hexane-5-carboxylate
CID 79560182
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23039099
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
dimethyl 2-acetyl-1,3-dihydroindene-2,5-dicarboxylate
CID 10468672
dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 102398094
2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid
CID 154132835
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate?
The IUPAC name of methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate (CID 10402013) is methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate.
What is the SMILES notation for methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate?
The canonical SMILES for methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate is COC(=O)C1(C(C)=O)CC2=C(C[C@H]3C(=O)NC(=O)[C@H]3C2)C1.
What is the InChIKey of methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate?
The InChIKey is SIAXHYAQBQTJAY-YWXMQNBFSA-N. The full InChI is InChI=1S/C15H17NO5/c1-7(17)15(14(20)21-2)5-8-3-10-11(4-9(8)6-15)13(19)16-12(10)18/h10-11H,3-6H2,1-2H3,(H,16,18,19)/t10-,11+,15?.
What are the key properties of methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate?
methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate is sourced from PubChem (CID 10402013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).