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

C25H29NO8S — CID 73407879

IUPACtrimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate
SMILESCOC(=O)C1=C2CC(C(=O)OC)(C(=O)OC)CC2C2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C1C
InChIInChI=1S/C25H29NO8S/c1-14-6-8-16(9-7-14)35(30,31)26-12-19-15(2)21(22(27)32-3)18-11-25(23(28)33-4,24(29)34-5)10-17(18)20(19)13-26/h6-9,17,20H,10-13H2,1-5H3
InChIKeyGZFUDWUXEWJASX-UHFFFAOYSA-N
MW503.57 g/mol
LogP2.16
Rot. Bonds5

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

trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate (PubChem CID 73407879) has the molecular formula C25H29NO8S and a molecular weight of 503.57 g/mol. Its IUPAC name is trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate
PubChem CID73407879
Molecular FormulaC25H29NO8S
Molecular Weight503.57 g/mol
Exact Mass503.16
IUPAC Nametrimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate
SMILESCOC(=O)C1=C2CC(C(=O)OC)(C(=O)OC)CC2C2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C1C
InChIInChI=1S/C25H29NO8S/c1-14-6-8-16(9-7-14)35(30,31)26-12-19-15(2)21(22(27)32-3)18-11-25(23(28)33-4,24(29)34-5)10-17(18)20(19)13-26/h6-9,17,20H,10-13H2,1-5H3
InChIKeyGZFUDWUXEWJASX-UHFFFAOYSA-N
XLogP2.16
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate?
The IUPAC name of trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate (CID 73407879) is trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate.
What is the SMILES notation for trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate?
The canonical SMILES for trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate is COC(=O)C1=C2CC(C(=O)OC)(C(=O)OC)CC2C2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C1C.
What is the InChIKey of trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate?
The InChIKey is GZFUDWUXEWJASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO8S/c1-14-6-8-16(9-7-14)35(30,31)26-12-19-15(2)21(22(27)32-3)18-11-25(23(28)33-4,24(29)34-5)10-17(18)20(19)13-26/h6-9,17,20H,10-13H2,1-5H3.
What are the key properties of trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate?
trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate has a molecular weight of 503.57 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate is sourced from PubChem (CID 73407879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).