(1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C24H26N2O5 — CID 7277327

IUPAC(1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C24H26N2O5/c1-14(2)12-24(23(30)31)19-18(20(25-24)16-10-6-7-11-17(16)27)21(28)26(22(19)29)13-15-8-4-3-5-9-15/h3-11,14,18-20,25,27H,12-13H2,1-2H3,(H,30,31)/t18-,19+,20-,24-/m0/s1
InChIKeyIQOLOUFGWPZJLY-VKDGWMQASA-N
MW422.48 g/mol
LogP0.35
Rot. Bonds6

About (1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

(1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 7277327) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Name(1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID7277327
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C24H26N2O5/c1-14(2)12-24(23(30)31)19-18(20(25-24)16-10-6-7-11-17(16)27)21(28)26(22(19)29)13-15-8-4-3-5-9-15/h3-11,14,18-20,25,27H,12-13H2,1-2H3,(H,30,31)/t18-,19+,20-,24-/m0/s1
InChIKeyIQOLOUFGWPZJLY-VKDGWMQASA-N
XLogP0.35
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7291704
(1S,3R,3aR,6aS)-5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11893281
5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 4577428
(1R,3S,3aR,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7127424
(1S,3S,3aS,6aR)-5-benzyl-1-(5-bromo-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99980435
5-benzyl-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4165550
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
(15S,19R)-17-benzyl-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40558610
(1R,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124821109
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
5-benzyl-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3789157
17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2872928

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of (1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 7277327) is (1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for (1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for (1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is IQOLOUFGWPZJLY-VKDGWMQASA-N. The full InChI is InChI=1S/C24H26N2O5/c1-14(2)12-24(23(30)31)19-18(20(25-24)16-10-6-7-11-17(16)27)21(28)26(22(19)29)13-15-8-4-3-5-9-15/h3-11,14,18-20,25,27H,12-13H2,1-2H3,(H,30,31)/t18-,19+,20-,24-/m0/s1.
What are the key properties of (1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
(1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 7277327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).