dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate

C24H29NO6S — CID 73407993

IUPACdimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(C)=C3CN(S(=O)(=O)c4ccc(C)cc4)CC3C2C1
InChIInChI=1S/C24H29NO6S/c1-14-6-8-17(9-7-14)32(28,29)25-12-20-16(3)15(2)18-10-24(22(26)30-4,23(27)31-5)11-19(18)21(20)13-25/h6-9,19,21H,10-13H2,1-5H3
InChIKeyBUQOISBJNIDXQE-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.00
Rot. Bonds4

About dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate

dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate (PubChem CID 73407993) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate
PubChem CID73407993
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Namedimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(C)=C3CN(S(=O)(=O)c4ccc(C)cc4)CC3C2C1
InChIInChI=1S/C24H29NO6S/c1-14-6-8-17(9-7-14)32(28,29)25-12-20-16(3)15(2)18-10-24(22(26)30-4,23(27)31-5)11-19(18)21(20)13-25/h6-9,19,21H,10-13H2,1-5H3
InChIKeyBUQOISBJNIDXQE-UHFFFAOYSA-N
XLogP3.00
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate?
The IUPAC name of dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate (CID 73407993) is dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate?
The canonical SMILES for dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)C(C)=C3CN(S(=O)(=O)c4ccc(C)cc4)CC3C2C1.
What is the InChIKey of dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate?
The InChIKey is BUQOISBJNIDXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-14-6-8-17(9-7-14)32(28,29)25-12-20-16(3)15(2)18-10-24(22(26)30-4,23(27)31-5)11-19(18)21(20)13-25/h6-9,19,21H,10-13H2,1-5H3.
What are the key properties of dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate?
dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate has a molecular weight of 459.56 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-7,7-dicarboxylate is sourced from PubChem (CID 73407993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).