dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate

C27H35NO6S — CID 139257449

IUPACdimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]3C/C(=C/C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C27H35NO6S/c1-17-7-9-20(10-8-17)35(31,32)28-15-19-11-18(12-26(2,3)4)21-13-27(24(29)33-5,25(30)34-6)14-22(21)23(19)16-28/h7-10,12,19,21H,11,13-16H2,1-6H3/b18-12-/t19-,21-/m0/s1
InChIKeyGJHRTKOEAKRRJR-YYTVTGCCSA-N
MW501.65 g/mol
LogP4.03
Rot. Bonds4

About dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate

dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate (PubChem CID 139257449) has the molecular formula C27H35NO6S and a molecular weight of 501.65 g/mol. Its IUPAC name is dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate
PubChem CID139257449
Molecular FormulaC27H35NO6S
Molecular Weight501.65 g/mol
Exact Mass501.22
IUPAC Namedimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]3C/C(=C/C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C27H35NO6S/c1-17-7-9-20(10-8-17)35(31,32)28-15-19-11-18(12-26(2,3)4)21-13-27(24(29)33-5,25(30)34-6)14-22(21)23(19)16-28/h7-10,12,19,21H,11,13-16H2,1-6H3/b18-12-/t19-,21-/m0/s1
InChIKeyGJHRTKOEAKRRJR-YYTVTGCCSA-N
XLogP4.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
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Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
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Methyl 2-(6-tosyl-6-azaspiro[3.4]octan-7-yl)acetate
CID 177217733
Methyl 2-(1-tosyl-1-azaspiro[4.4]nonan-2-yl)acetate
CID 177217747
ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate
CID 24749434
Dimethyl 2-[[2-[[buta-2,3-dienyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]propanedioate
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Trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate
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Trimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate
CID 73407930
Dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate
CID 73407993
dimethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,5,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate
CID 102292979

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate?
The IUPAC name of dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate (CID 139257449) is dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate?
The canonical SMILES for dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]3C/C(=C/C(C)(C)C)[C@@H]2C1.
What is the InChIKey of dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate?
The InChIKey is GJHRTKOEAKRRJR-YYTVTGCCSA-N. The full InChI is InChI=1S/C27H35NO6S/c1-17-7-9-20(10-8-17)35(31,32)28-15-19-11-18(12-26(2,3)4)21-13-27(24(29)33-5,25(30)34-6)14-22(21)23(19)16-28/h7-10,12,19,21H,11,13-16H2,1-6H3/b18-12-/t19-,21-/m0/s1.
What are the key properties of dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate?
dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate has a molecular weight of 501.65 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e]isoindole-7,7-dicarboxylate is sourced from PubChem (CID 139257449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).