(1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H22N2O6 — CID 7291497

IUPAC(1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)N[C@@H](c2cccc(OC)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C22H22N2O6/c1-3-22(21(28)29)16-15(17(23-22)13-10-7-11-14(30-2)18(13)25)19(26)24(20(16)27)12-8-5-4-6-9-12/h4-11,15-17,23,25H,3H2,1-2H3,(H,28,29)/t15-,16+,17-,22+/m0/s1
InChIKeyMOQAUDDKBXNPOO-DVSDUFGPSA-N
MW410.43 g/mol
LogP2.08
Rot. Bonds5

About (1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 7291497) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID7291497
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)N[C@@H](c2cccc(OC)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C22H22N2O6/c1-3-22(21(28)29)16-15(17(23-22)13-10-7-11-14(30-2)18(13)25)19(26)24(20(16)27)12-8-5-4-6-9-12/h4-11,15-17,23,25H,3H2,1-2H3,(H,28,29)/t15-,16+,17-,22+/m0/s1
InChIKeyMOQAUDDKBXNPOO-DVSDUFGPSA-N
XLogP2.08
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,3aR,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124767036
(1R,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26501253
5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4985563
(1R,3R,3aS,6aS)-3-benzyl-1-(2-hydroxy-3-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7319684
(1R,3S,3aR,6aS)-1-(3-ethoxy-2-hydroxyphenyl)-5-(2-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98058720
(1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 40842107
(1R,3S,3aS,6aR)-1-(2-hydroxy-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124771622
(1R,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7321734
(1S,3S,3aR,6aR)-1-(3-ethoxy-2-hydroxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 51471334
(1S,3S,3aR,6aS)-3-ethyl-1-(2-hydroxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124837499
(1S,3S,3aS,6aS)-3-ethyl-1-(2-hydroxyphenyl)-5-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26501900
3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3335380

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 7291497) is (1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC[C@@]1(C(=O)O)N[C@@H](c2cccc(OC)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is MOQAUDDKBXNPOO-DVSDUFGPSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-3-22(21(28)29)16-15(17(23-22)13-10-7-11-14(30-2)18(13)25)19(26)24(20(16)27)12-8-5-4-6-9-12/h4-11,15-17,23,25H,3H2,1-2H3,(H,28,29)/t15-,16+,17-,22+/m0/s1.
What are the key properties of (1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 7291497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).