(1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C32H23NO5 — CID 27871611

About (1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 27871611) has the molecular formula C32H23NO5 and a molecular weight of 501.54 g/mol. Its IUPAC name is (1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 27871611
• Molecular Formula: C32H23NO5
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.16
• IUPAC Name: (1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1C
• InChI: InChI=1S/C32H23NO5/c1-17-14-15-20(16-18(17)2)33-30(36)25-26(31(33)37)32(28(34)23-11-5-6-12-24(23)29(32)35)38-27(25)22-13-7-9-19-8-3-4-10-21(19)22/h3-16,25-27H,1-2H3/t25-,26+,27-/m1/s1
• InChIKey: RSUVJNZWVQTZBO-KWXIBIRDSA-N
• XLogP: 5.15
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	5.15
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 (1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 27871611) is (1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for (1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1C.

What is the InChIKey of (1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The InChIKey is RSUVJNZWVQTZBO-KWXIBIRDSA-N. The full InChI is InChI=1S/C32H23NO5/c1-17-14-15-20(16-18(17)2)33-30(36)25-26(31(33)37)32(28(34)23-11-5-6-12-24(23)29(32)35)38-27(25)22-13-7-9-19-8-3-4-10-21(19)22/h3-16,25-27H,1-2H3/t25-,26+,27-/m1/s1.

What are the key properties of (1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

(1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 501.54 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 27871611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).