dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate

C22H33NO6Si — CID 11812141

IUPACdimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate
SMILESCC[Si](CC)(CC)[C@@H]1C2=C(C[C@H]3C(=O)N(C)C(=O)[C@@H]13)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C22H33NO6Si/c1-7-30(8-2,9-3)17-15-12-22(20(26)28-5,21(27)29-6)11-13(15)10-14-16(17)19(25)23(4)18(14)24/h14,16-17H,7-12H2,1-6H3/t14-,16-,17-/m1/s1
InChIKeyRMSBLPQDRJLHQL-DJIMGWMZSA-N
MW435.59 g/mol
LogP2.92
Rot. Bonds6

About dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate

dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate (PubChem CID 11812141) has the molecular formula C22H33NO6Si and a molecular weight of 435.59 g/mol. Its IUPAC name is dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate
PubChem CID11812141
Molecular FormulaC22H33NO6Si
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Namedimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate
SMILESCC[Si](CC)(CC)[C@@H]1C2=C(C[C@H]3C(=O)N(C)C(=O)[C@@H]13)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C22H33NO6Si/c1-7-30(8-2,9-3)17-15-12-22(20(26)28-5,21(27)29-6)11-13(15)10-14-16(17)19(25)23(4)18(14)24/h14,16-17H,7-12H2,1-6H3/t14-,16-,17-/m1/s1
InChIKeyRMSBLPQDRJLHQL-DJIMGWMZSA-N
XLogP2.92
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate with MolForge

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Related Compounds

tetraethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate
CID 11006657
dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate
CID 11733501
Dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate
CID 23244128
methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate
CID 102371760
methyl 2-[[(3aS,7aR)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate
CID 102371761
tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate
CID 102573011

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate?
The IUPAC name of dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate (CID 11812141) is dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate?
The canonical SMILES for dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate is CC[Si](CC)(CC)[C@@H]1C2=C(C[C@H]3C(=O)N(C)C(=O)[C@@H]13)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate?
The InChIKey is RMSBLPQDRJLHQL-DJIMGWMZSA-N. The full InChI is InChI=1S/C22H33NO6Si/c1-7-30(8-2,9-3)17-15-12-22(20(26)28-5,21(27)29-6)11-13(15)10-14-16(17)19(25)23(4)18(14)24/h14,16-17H,7-12H2,1-6H3/t14-,16-,17-/m1/s1.
What are the key properties of dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate?
dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate has a molecular weight of 435.59 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate is sourced from PubChem (CID 11812141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).