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

C25H28N2O6S — CID 124765343

IUPACmethyl (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
SMILESCCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(O)cc4)N[C@](CCSC)(C(=O)OC)[C@H]3C2=O)cc1
InChIInChI=1S/C25H28N2O6S/c1-4-33-18-11-7-16(8-12-18)27-22(29)19-20(23(27)30)25(13-14-34-3,24(31)32-2)26-21(19)15-5-9-17(28)10-6-15/h5-12,19-21,26,28H,4,13-14H2,1-3H3/t19-,20+,21-,25-/m0/s1
InChIKeyCJNJMFNRNBHDNJ-PDFGSZSQSA-N
MW484.57 g/mol
LogP2.91
Rot. Bonds8

About 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

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 (PubChem CID 124765343) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID124765343
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Namemethyl (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
SMILESCCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(O)cc4)N[C@](CCSC)(C(=O)OC)[C@H]3C2=O)cc1
InChIInChI=1S/C25H28N2O6S/c1-4-33-18-11-7-16(8-12-18)27-22(29)19-20(23(27)30)25(13-14-34-3,24(31)32-2)26-21(19)15-5-9-17(28)10-6-15/h5-12,19-21,26,28H,4,13-14H2,1-3H3/t19-,20+,21-,25-/m0/s1
InChIKeyCJNJMFNRNBHDNJ-PDFGSZSQSA-N
XLogP2.91
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(O)cc4)N[C@](CCSC)(C(=O)OC)[C@H]3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is CJNJMFNRNBHDNJ-PDFGSZSQSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-4-33-18-11-7-16(8-12-18)27-22(29)19-20(23(27)30)25(13-14-34-3,24(31)32-2)26-21(19)15-5-9-17(28)10-6-15/h5-12,19-21,26,28H,4,13-14H2,1-3H3/t19-,20+,21-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 484.57 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124765343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).