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

C30H31NO8S — CID 73407930

IUPACtrimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-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=C1c1ccccc1
InChIInChI=1S/C30H31NO8S/c1-18-10-12-20(13-11-18)40(35,36)31-16-23-21-14-30(28(33)38-3,29(34)39-4)15-22(21)26(27(32)37-2)25(24(23)17-31)19-8-6-5-7-9-19/h5-13,21,23H,14-17H2,1-4H3
InChIKeyUGYVMHJFHRHAPV-UHFFFAOYSA-N
MW565.64 g/mol
LogP3.29
Rot. Bonds6

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

trimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate (PubChem CID 73407930) has the molecular formula C30H31NO8S and a molecular weight of 565.64 g/mol. Its IUPAC name is trimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate
PubChem CID73407930
Molecular FormulaC30H31NO8S
Molecular Weight565.64 g/mol
Exact Mass565.18
IUPAC Nametrimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-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=C1c1ccccc1
InChIInChI=1S/C30H31NO8S/c1-18-10-12-20(13-11-18)40(35,36)31-16-23-21-14-30(28(33)38-3,29(34)39-4)15-22(21)26(27(32)37-2)25(24(23)17-31)19-8-6-5-7-9-19/h5-13,21,23H,14-17H2,1-4H3
InChIKeyUGYVMHJFHRHAPV-UHFFFAOYSA-N
XLogP3.29
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 53.29
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 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate?
The IUPAC name of trimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate (CID 73407930) is trimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate.
What is the SMILES notation for trimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate?
The canonical SMILES for trimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-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=C1c1ccccc1.
What is the InChIKey of trimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate?
The InChIKey is UGYVMHJFHRHAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO8S/c1-18-10-12-20(13-11-18)40(35,36)31-16-23-21-14-30(28(33)38-3,29(34)39-4)15-22(21)26(27(32)37-2)25(24(23)17-31)19-8-6-5-7-9-19/h5-13,21,23H,14-17H2,1-4H3.
What are the key properties of trimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate?
trimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate has a molecular weight of 565.64 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate is sourced from PubChem (CID 73407930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).