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

C28H26N2O6 — CID 92557877

IUPACmethyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C28H26N2O6/c1-16-9-12-19(13-10-16)30-25(32)22-23(26(30)33)28(27(34)36-3,18-7-5-4-6-8-18)29-24(22)17-11-14-20(31)21(15-17)35-2/h4-15,22-24,29,31H,1-3H3/t22-,23+,24-,28-/m1/s1
InChIKeyFYHZRRDSKULWOQ-GFXAMXPBSA-N
MW486.52 g/mol
LogP3.23
Rot. Bonds5

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

methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 92557877) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID92557877
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Namemethyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C28H26N2O6/c1-16-9-12-19(13-10-16)30-25(32)22-23(26(30)33)28(27(34)36-3,18-7-5-4-6-8-18)29-24(22)17-11-14-20(31)21(15-17)35-2/h4-15,22-24,29,31H,1-3H3/t22-,23+,24-,28-/m1/s1
InChIKeyFYHZRRDSKULWOQ-GFXAMXPBSA-N
XLogP3.23
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

methyl (1R,3R,3aR,6aS)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109737
methyl (1S,3R,3aR,6aR)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92561925
methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217529
ethyl (1S,3R,3aS,6aS)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321554
methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92655900
ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321525
ethyl (1R,3R,3aR,6aS)-1-(4-hydroxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92592769
methyl 1-(2-fluorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217490
methyl (1R,3S,3aR,6aR)-5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 51668347
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
methyl (1S,3S,3aS,6aS)-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400585
methyl (1R,3R,3aR,6aS)-1-(4-fluorophenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902155

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 92557877) is methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-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,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-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](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21.
What is the InChIKey of methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is FYHZRRDSKULWOQ-GFXAMXPBSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-16-9-12-19(13-10-16)30-25(32)22-23(26(30)33)28(27(34)36-3,18-7-5-4-6-8-18)29-24(22)17-11-14-20(31)21(15-17)35-2/h4-15,22-24,29,31H,1-3H3/t22-,23+,24-,28-/m1/s1.
What are the key properties of methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 92557877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).