(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

C19H24N2O6 — CID 124771622

IUPAC(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
SMILESCOc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)c1O
InChIInChI=1S/C19H24N2O6/c1-9(2)8-19(18(25)26)13-12(16(23)21(3)17(13)24)14(20-19)10-6-5-7-11(27-4)15(10)22/h5-7,9,12-14,20,22H,8H2,1-4H3,(H,25,26)/t12-,13-,14+,19+/m1/s1
InChIKeyVCAGUDYPSNEJRA-PXWIGAEESA-N
MW376.41 g/mol
LogP1.15
Rot. Bonds5

About (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

(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 (PubChem CID 124771622) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124771622
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name(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
SMILESCOc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)c1O
InChIInChI=1S/C19H24N2O6/c1-9(2)8-19(18(25)26)13-12(16(23)21(3)17(13)24)14(20-19)10-6-5-7-11(27-4)15(10)22/h5-7,9,12-14,20,22H,8H2,1-4H3,(H,25,26)/t12-,13-,14+,19+/m1/s1
InChIKeyVCAGUDYPSNEJRA-PXWIGAEESA-N
XLogP1.15
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)c1O.
What is the InChIKey of (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?
The InChIKey is VCAGUDYPSNEJRA-PXWIGAEESA-N. The full InChI is InChI=1S/C19H24N2O6/c1-9(2)8-19(18(25)26)13-12(16(23)21(3)17(13)24)14(20-19)10-6-5-7-11(27-4)15(10)22/h5-7,9,12-14,20,22H,8H2,1-4H3,(H,25,26)/t12-,13-,14+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.41 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124771622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).