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

C26H30N2O6S — CID 25321554

IUPACethyl (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
SMILESCCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21
InChIInChI=1S/C26H30N2O6S/c1-5-34-25(32)26(12-13-35-4)21-20(22(27-26)16-8-11-18(29)19(14-16)33-3)23(30)28(24(21)31)17-9-6-15(2)7-10-17/h6-11,14,20-22,27,29H,5,12-13H2,1-4H3/t20-,21+,22+,26+/m0/s1
InChIKeyJCCVQMCIMQAQJV-AVJFOWIRSA-N
MW498.60 g/mol
LogP3.21
Rot. Bonds8

About 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

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 (PubChem CID 25321554) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID25321554
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21
InChIInChI=1S/C26H30N2O6S/c1-5-34-25(32)26(12-13-35-4)21-20(22(27-26)16-8-11-18(29)19(14-16)33-3)23(30)28(24(21)31)17-9-6-15(2)7-10-17/h6-11,14,20-22,27,29H,5,12-13H2,1-4H3/t20-,21+,22+,26+/m0/s1
InChIKeyJCCVQMCIMQAQJV-AVJFOWIRSA-N
XLogP3.21
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (1R,3S,3aS,6aS)-5-(4-ethoxyphenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765343
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
methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124766162
methyl (1S,3S,3aS,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321513
ethyl 1-(4-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217389
methyl (1S,3S,3aR,6aS)-3-ethyl-1-(4-hydroxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765965
methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124766112
methyl (1S,3R,3aR,6aS)-5-(4-ethoxyphenyl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92655887
methyl (1R,3R,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 28686254
methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 28686253
ethyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217520
methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765447

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(CCSC)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 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?
The InChIKey is JCCVQMCIMQAQJV-AVJFOWIRSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-5-34-25(32)26(12-13-35-4)21-20(22(27-26)16-8-11-18(29)19(14-16)33-3)23(30)28(24(21)31)17-9-6-15(2)7-10-17/h6-11,14,20-22,27,29H,5,12-13H2,1-4H3/t20-,21+,22+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 498.60 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25321554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).