diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate

C24H27NO7S — CID 134958017

IUPACdiethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H]2OCc3ccccc3[C@@H]2[C@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C24H27NO7S/c1-4-30-22(26)24(23(27)31-5-2)21-19(18-14-10-9-13-17(18)15-32-21)20(25(24)33(3,28)29)16-11-7-6-8-12-16/h6-14,19-21H,4-5,15H2,1-3H3/t19-,20+,21+/m1/s1
InChIKeyGAWNHNJFTXBXSZ-HKBOAZHASA-N
MW473.55 g/mol
LogP2.55
Rot. Bonds6

About diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate

diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate (PubChem CID 134958017) has the molecular formula C24H27NO7S and a molecular weight of 473.55 g/mol. Its IUPAC name is diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate
PubChem CID134958017
Molecular FormulaC24H27NO7S
Molecular Weight473.55 g/mol
Exact Mass473.15
IUPAC Namediethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H]2OCc3ccccc3[C@@H]2[C@H](c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C24H27NO7S/c1-4-30-22(26)24(23(27)31-5-2)21-19(18-14-10-9-13-17(18)15-32-21)20(25(24)33(3,28)29)16-11-7-6-8-12-16/h6-14,19-21H,4-5,15H2,1-3H3/t19-,20+,21+/m1/s1
InChIKeyGAWNHNJFTXBXSZ-HKBOAZHASA-N
XLogP2.55
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3S,5'R)-5'-(4-fluorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
CID 132523056
diethyl (3S,5'S)-5'-(4-fluorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
CID 138972905
diethyl (2R,5S)-3-methylsulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522762
diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522769
diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
CID 132523055
diethyl (4aR,5R,7aR)-7a-(2-methylpropyl)-6-methylsulfonyl-5-phenyl-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958008
diethyl (2R,3R,4R,4aS,5S,7aR)-6-methylsulfonyl-5-phenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958009
diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958010
dimethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958012
diethyl (3S,5R)-3-methoxy-1-methylsulfonyl-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 134958013
diethyl (4aR,5R,7aS)-6-methylsulfonyl-5-phenyl-7a-phenylmethoxy-3,4,4a,5-tetrahydro-2H-pyrano[2,3-c]pyrrole-7,7-dicarboxylate
CID 134958014
diethyl (3S,5'S)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
CID 138971481

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate?
The IUPAC name of diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate (CID 134958017) is diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H]2OCc3ccccc3[C@@H]2[C@H](c2ccccc2)N1S(C)(=O)=O.
What is the InChIKey of diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate?
The InChIKey is GAWNHNJFTXBXSZ-HKBOAZHASA-N. The full InChI is InChI=1S/C24H27NO7S/c1-4-30-22(26)24(23(27)31-5-2)21-19(18-14-10-9-13-17(18)15-32-21)20(25(24)33(3,28)29)16-11-7-6-8-12-16/h6-14,19-21H,4-5,15H2,1-3H3/t19-,20+,21+/m1/s1.
What are the key properties of diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate?
diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate has a molecular weight of 473.55 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,3aS,9bR)-2-methylsulfonyl-1-phenyl-1,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-3,3-dicarboxylate is sourced from PubChem (CID 134958017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).