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

C29H23NO5 — CID 27838568

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

(1R,3aS,6aS)-5-(2,3-dimethylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 27838568) has the molecular formula C29H23NO5 and a molecular weight of 465.51 g/mol. Its IUPAC name is (1R,3aS,6aS)-5-(2,3-dimethylphenyl)-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,3aS,6aS)-5-(2,3-dimethylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 27838568
• Molecular Formula: C29H23NO5
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.16
• IUPAC Name: (1R,3aS,6aS)-5-(2,3-dimethylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc(C)c4C)C(=O)[C@H]23)cc1
• InChI: InChI=1S/C29H23NO5/c1-15-11-13-18(14-12-15)24-22-23(28(34)30(27(22)33)21-10-6-7-16(2)17(21)3)29(35-24)25(31)19-8-4-5-9-20(19)26(29)32/h4-14,22-24H,1-3H3/t22-,23+,24-/m0/s1
• InChIKey: GUHDCRVUMJEXGI-VXNXHJTFSA-N
• XLogP: 4.31
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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,3aS,6aS)-5-(2,3-dimethylphenyl)-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,3aS,6aS)-5-(2,3-dimethylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 27838568) is (1R,3aS,6aS)-5-(2,3-dimethylphenyl)-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,3aS,6aS)-5-(2,3-dimethylphenyl)-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,3aS,6aS)-5-(2,3-dimethylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc(C)c4C)C(=O)[C@H]23)cc1.

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

The InChIKey is GUHDCRVUMJEXGI-VXNXHJTFSA-N. The full InChI is InChI=1S/C29H23NO5/c1-15-11-13-18(14-12-15)24-22-23(28(34)30(27(22)33)21-10-6-7-16(2)17(21)3)29(35-24)25(31)19-8-4-5-9-20(19)26(29)32/h4-14,22-24H,1-3H3/t22-,23+,24-/m0/s1.

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

(1R,3aS,6aS)-5-(2,3-dimethylphenyl)-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 465.51 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,6aS)-5-(2,3-dimethylphenyl)-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 27838568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).