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

C30H18ClNO5 — CID 98109186

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

(1R,3aR,6aS)-1-(4-chlorophenyl)-5-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98109186) has the molecular formula C30H18ClNO5 and a molecular weight of 507.93 g/mol. Its IUPAC name is (1R,3aR,6aS)-1-(4-chlorophenyl)-5-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aR,6aS)-1-(4-chlorophenyl)-5-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 98109186
• Molecular Formula: C30H18ClNO5
• Molecular Weight: 507.93 g/mol
• Exact Mass: 507.09
• IUPAC Name: (1R,3aR,6aS)-1-(4-chlorophenyl)-5-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: O=C1[C@H]2[C@@H](C(=O)N1c1cccc3ccccc13)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C30H18ClNO5/c31-18-14-12-17(13-15-18)25-23-24(30(37-25)26(33)20-9-3-4-10-21(20)27(30)34)29(36)32(28(23)35)22-11-5-7-16-6-1-2-8-19(16)22/h1-15,23-25H/t23-,24-,25-/m0/s1
• InChIKey: JVIKEENCFNEITG-SDHOMARFSA-N
• XLogP: 5.19
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.93
LogP ≤ 5	5.19
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,3aR,6aS)-1-(4-chlorophenyl)-5-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1R,3aR,6aS)-1-(4-chlorophenyl)-5-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98109186) is (1R,3aR,6aS)-1-(4-chlorophenyl)-5-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 (1R,3aR,6aS)-1-(4-chlorophenyl)-5-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1R,3aR,6aS)-1-(4-chlorophenyl)-5-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1[C@H]2[C@@H](C(=O)N1c1cccc3ccccc13)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O.

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

The InChIKey is JVIKEENCFNEITG-SDHOMARFSA-N. The full InChI is InChI=1S/C30H18ClNO5/c31-18-14-12-17(13-15-18)25-23-24(30(37-25)26(33)20-9-3-4-10-21(20)27(30)34)29(36)32(28(23)35)22-11-5-7-16-6-1-2-8-19(16)22/h1-15,23-25H/t23-,24-,25-/m0/s1.

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

(1R,3aR,6aS)-1-(4-chlorophenyl)-5-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 507.93 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,6aS)-1-(4-chlorophenyl)-5-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 98109186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).