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

C27H15Cl2NO7 — CID 11168623

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

(1S,3aS,6aR)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 11168623) has the molecular formula C27H15Cl2NO7 and a molecular weight of 536.32 g/mol. Its IUPAC name is (1S,3aS,6aR)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)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)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 11168623
• Molecular Formula: C27H15Cl2NO7
• Molecular Weight: 536.32 g/mol
• Exact Mass: 535.02
• IUPAC Name: (1S,3aS,6aR)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)spiro[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](c3ccc4c(c3)OCO4)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H15Cl2NO7/c28-16-7-6-13(10-17(16)29)30-25(33)20-21(26(30)34)27(23(31)14-3-1-2-4-15(14)24(27)32)37-22(20)12-5-8-18-19(9-12)36-11-35-18/h1-10,20-22H,11H2/t20-,21-,22-/m1/s1
• InChIKey: JFUBEYQVXAPAOW-YPAWHYETSA-N
• XLogP: 4.42
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.32
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)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)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 11168623) is (1S,3aS,6aR)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)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)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)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)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)spiro[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](c3ccc4c(c3)OCO4)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is JFUBEYQVXAPAOW-YPAWHYETSA-N. The full InChI is InChI=1S/C27H15Cl2NO7/c28-16-7-6-13(10-17(16)29)30-25(33)20-21(26(30)34)27(23(31)14-3-1-2-4-15(14)24(27)32)37-22(20)12-5-8-18-19(9-12)36-11-35-18/h1-10,20-22H,11H2/t20-,21-,22-/m1/s1.

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

(1S,3aS,6aR)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 536.32 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,6aR)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 11168623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).