(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

C26H30N2O7 — CID 98058720

IUPAC(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
SMILESCCOc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)c1O
InChIInChI=1S/C26H30N2O7/c1-5-35-18-12-8-9-15(22(18)29)21-19-20(26(27-21,25(32)33)13-14(2)3)24(31)28(23(19)30)16-10-6-7-11-17(16)34-4/h6-12,14,19-21,27,29H,5,13H2,1-4H3,(H,32,33)/t19-,20-,21-,26-/m0/s1
InChIKeyXJQBNYCQHNKFHD-JYEBCORGSA-N
MW482.53 g/mol
LogP3.12
Rot. Bonds8

About (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

(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 (PubChem CID 98058720) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98058720
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name(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
SMILESCCOc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)c1O
InChIInChI=1S/C26H30N2O7/c1-5-35-18-12-8-9-15(22(18)29)21-19-20(26(27-21,25(32)33)13-14(2)3)24(31)28(23(19)30)16-10-6-7-11-17(16)34-4/h6-12,14,19-21,27,29H,5,13H2,1-4H3,(H,32,33)/t19-,20-,21-,26-/m0/s1
InChIKeyXJQBNYCQHNKFHD-JYEBCORGSA-N
XLogP3.12
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)c1O.
What is the InChIKey of (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?
The InChIKey is XJQBNYCQHNKFHD-JYEBCORGSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-5-35-18-12-8-9-15(22(18)29)21-19-20(26(27-21,25(32)33)13-14(2)3)24(31)28(23(19)30)16-10-6-7-11-17(16)34-4/h6-12,14,19-21,27,29H,5,13H2,1-4H3,(H,32,33)/t19-,20-,21-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.53 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98058720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).