(1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C21H20N2O6 — CID 7282674

IUPAC(1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)N[C@@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C21H20N2O6/c1-21(20(28)29)16-15(17(22-21)13-8-7-12(24)9-14(13)25)18(26)23(19(16)27)10-11-5-3-2-4-6-11/h2-9,15-17,22,24-25H,10H2,1H3,(H,28,29)/t15-,16+,17-,21+/m0/s1
InChIKeyLLKJOPIIGSTDCN-GRXQJBFDSA-N
MW396.40 g/mol
LogP1.39
Rot. Bonds4

About (1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 7282674) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID7282674
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)N[C@@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C21H20N2O6/c1-21(20(28)29)16-15(17(22-21)13-8-7-12(24)9-14(13)25)18(26)23(19(16)27)10-11-5-3-2-4-6-11/h2-9,15-17,22,24-25H,10H2,1H3,(H,28,29)/t15-,16+,17-,21+/m0/s1
InChIKeyLLKJOPIIGSTDCN-GRXQJBFDSA-N
XLogP1.39
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.39
H-Bond Donors ≤ 54
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

5-Benzyl-3-(2-hydroxy-5-methoxyphenyl)-1-isobutyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 3241159
3-(2-Hydroxyphenyl)-1-[2-(methylsulfanyl)ethyl]-4,6-dioxo-5-(propan-2-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 3964480
5-Ethyl-3-(2-fluoro-phenyl)-1-(4-hydroxy-benzyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 652474
3-(2-Fluoro-phenyl)-1-(4-hydroxy-benzyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 656054
5-Benzyl-3-(2-hydroxy-3-methoxyphenyl)-1-isobutyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 3242374
3-(2-Hydroxyphenyl)-5-isopropyl-1-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 3875712
3-(2-Hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1-propyloctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 4603573
5-Benzyl-1-ethyl-3-(2-hydroxyphenyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 3990512
5-Butyl-3-(2-hydroxy-4-methoxyphenyl)-1-(2-methylpropyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 4276496
1-Ethyl-3-(2-methoxy-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 645284
Ethyl 1-(2,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3219030
1-(2-Hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3280524

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 7282674) is (1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is C[C@@]1(C(=O)O)N[C@@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is LLKJOPIIGSTDCN-GRXQJBFDSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-21(20(28)29)16-15(17(22-21)13-8-7-12(24)9-14(13)25)18(26)23(19(16)27)10-11-5-3-2-4-6-11/h2-9,15-17,22,24-25H,10H2,1H3,(H,28,29)/t15-,16+,17-,21+/m0/s1.
What are the key properties of (1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 1.39, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 7282674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).