methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C22H22N2O5 — CID 50967330

IUPACmethyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N[C@H](c2cc(C)ccc2O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C22H22N2O5/c1-12-9-10-15(25)14(11-12)18-16-17(20(27)24(2)19(16)26)22(23-18,21(28)29-3)13-7-5-4-6-8-13/h4-11,16-18,23,25H,1-3H3/t16-,17-,18-,22-/m1/s1
InChIKeyXUCAQEWYIFMPMX-OZQHCQBDSA-N
MW394.43 g/mol
LogP1.64
Rot. Bonds3

About methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 50967330) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID50967330
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N[C@H](c2cc(C)ccc2O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C22H22N2O5/c1-12-9-10-15(25)14(11-12)18-16-17(20(27)24(2)19(16)26)22(23-18,21(28)29-3)13-7-5-4-6-8-13/h4-11,16-18,23,25H,1-3H3/t16-,17-,18-,22-/m1/s1
InChIKeyXUCAQEWYIFMPMX-OZQHCQBDSA-N
XLogP1.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 50967330) is methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(c2ccccc2)N[C@H](c2cc(C)ccc2O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is XUCAQEWYIFMPMX-OZQHCQBDSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-12-9-10-15(25)14(11-12)18-16-17(20(27)24(2)19(16)26)22(23-18,21(28)29-3)13-7-5-4-6-8-13/h4-11,16-18,23,25H,1-3H3/t16-,17-,18-,22-/m1/s1.
What are the key properties of methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 50967330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).