(1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C18H22N2O6 — CID 7291615

IUPAC(1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc([C@H]2N[C@@](C)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O
InChIInChI=1S/C18H22N2O6/c1-8(2)20-15(22)11-12(16(20)23)18(3,17(24)25)19-13(11)9-6-5-7-10(26-4)14(9)21/h5-8,11-13,19,21H,1-4H3,(H,24,25)/t11-,12+,13+,18+/m0/s1
InChIKeyWNPOIOPYLLSBQR-NVAPZFDKSA-N
MW362.38 g/mol
LogP0.90
Rot. Bonds4

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

(1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 7291615) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is (1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID7291615
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name(1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc([C@H]2N[C@@](C)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O
InChIInChI=1S/C18H22N2O6/c1-8(2)20-15(22)11-12(16(20)23)18(3,17(24)25)19-13(11)9-6-5-7-10(26-4)14(9)21/h5-8,11-13,19,21H,1-4H3,(H,24,25)/t11-,12+,13+,18+/m0/s1
InChIKeyWNPOIOPYLLSBQR-NVAPZFDKSA-N
XLogP0.90
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.90
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 (1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 7291615) is (1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cccc([C@H]2N[C@@](C)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O.
What is the InChIKey of (1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is WNPOIOPYLLSBQR-NVAPZFDKSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-8(2)20-15(22)11-12(16(20)23)18(3,17(24)25)19-13(11)9-6-5-7-10(26-4)14(9)21/h5-8,11-13,19,21H,1-4H3,(H,24,25)/t11-,12+,13+,18+/m0/s1.
What are the key properties of (1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 7291615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).