(1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C28H21NO6 — CID 27871302

About (1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 27871302) has the molecular formula C28H21NO6 and a molecular weight of 467.48 g/mol. Its IUPAC name is (1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 27871302
• Molecular Formula: C28H21NO6
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.14
• IUPAC Name: (1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(O[C@H]2c2ccc(C)cc2)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C28H21NO6/c1-15-11-13-16(14-12-15)23-21-22(27(33)29(26(21)32)19-9-5-6-10-20(19)34-2)28(35-23)24(30)17-7-3-4-8-18(17)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23+/m1/s1
• InChIKey: BVCCFCSRUWVCKM-VJBWXMMDSA-N
• XLogP: 3.70
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 27871302) is (1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for (1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(O[C@H]2c2ccc(C)cc2)C(=O)c2ccccc2C1=O.

What is the InChIKey of (1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The InChIKey is BVCCFCSRUWVCKM-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H21NO6/c1-15-11-13-16(14-12-15)23-21-22(27(33)29(26(21)32)19-9-5-6-10-20(19)34-2)28(35-23)24(30)17-7-3-4-8-18(17)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23+/m1/s1.

What are the key properties of (1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

(1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 467.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 27871302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).