(1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C29H21Cl2NO5 — CID 99724957

About (1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 99724957) has the molecular formula C29H21Cl2NO5 and a molecular weight of 534.40 g/mol. Its IUPAC name is (1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 99724957
• Molecular Formula: C29H21Cl2NO5
• Molecular Weight: 534.40 g/mol
• Exact Mass: 533.08
• IUPAC Name: (1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: CC(C)c1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C29H21Cl2NO5/c1-14(2)15-7-9-16(10-8-15)24-22-23(28(36)32(27(22)35)17-11-12-20(30)21(31)13-17)29(37-24)25(33)18-5-3-4-6-19(18)26(29)34/h3-14,22-24H,1-2H3/t22-,23-,24-/m1/s1
• InChIKey: BLGZRELJJCUEBF-WXFUMESZSA-N
• XLogP: 5.81
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	5.81
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,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 99724957) is (1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for (1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is CC(C)c1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]23)cc1.

What is the InChIKey of (1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The InChIKey is BLGZRELJJCUEBF-WXFUMESZSA-N. The full InChI is InChI=1S/C29H21Cl2NO5/c1-14(2)15-7-9-16(10-8-15)24-22-23(28(36)32(27(22)35)17-11-12-20(30)21(31)13-17)29(37-24)25(33)18-5-3-4-6-19(18)26(29)34/h3-14,22-24H,1-2H3/t22-,23-,24-/m1/s1.

What are the key properties of (1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

(1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 534.40 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,6aR)-5-(3,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 99724957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).