6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid

C27H24N2O7 — CID 98352740

About 6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid

6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid (PubChem CID 98352740) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is 6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid.

Molecular Properties

• Compound Name: 6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid
• PubChem CID: 98352740
• Molecular Formula: C27H24N2O7
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.16
• IUPAC Name: 6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid
• SMILES: COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC
• InChI: InChI=1S/C27H24N2O7/c1-15-9-11-16(12-10-15)28-25(30)21-22(18-13-14-19(34-2)23(35-3)20(18)27(32)33)29(36-24(21)26(28)31)17-7-5-4-6-8-17/h4-14,21-22,24H,1-3H3,(H,32,33)/t21-,22-,24-/m1/s1
• InChIKey: MGSRZZZNMSSJNF-CQOQZXRMSA-N
• XLogP: 3.76
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid?

The IUPAC name of 6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid (CID 98352740) is 6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid.

What is the SMILES notation for 6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid?

The canonical SMILES for 6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid is COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC.

What is the InChIKey of 6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid?

The InChIKey is MGSRZZZNMSSJNF-CQOQZXRMSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-15-9-11-16(12-10-15)28-25(30)21-22(18-13-14-19(34-2)23(35-3)20(18)27(32)33)29(36-24(21)26(28)31)17-7-5-4-6-8-17/h4-14,21-22,24H,1-3H3,(H,32,33)/t21-,22-,24-/m1/s1.

What are the key properties of 6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid?

6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid has a molecular weight of 488.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 98352740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).