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

C27H17Cl2NO6 — CID 11879904

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

(1R,3aR,6aR)-1-(2,3-dichlorophenyl)-5-(3-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 11879904) has the molecular formula C27H17Cl2NO6 and a molecular weight of 522.34 g/mol. Its IUPAC name is (1R,3aR,6aR)-1-(2,3-dichlorophenyl)-5-(3-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aR,6aR)-1-(2,3-dichlorophenyl)-5-(3-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 11879904
• Molecular Formula: C27H17Cl2NO6
• Molecular Weight: 522.34 g/mol
• Exact Mass: 521.04
• IUPAC Name: (1R,3aR,6aR)-1-(2,3-dichlorophenyl)-5-(3-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: COc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3c3cccc(Cl)c3Cl)C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C27H17Cl2NO6/c1-35-14-7-4-6-13(12-14)30-25(33)19-20(26(30)34)27(23(31)15-8-2-3-9-16(15)24(27)32)36-22(19)17-10-5-11-18(28)21(17)29/h2-12,19-20,22H,1H3/t19-,20+,22+/m1/s1
• InChIKey: JUQYVWPODHWDKS-URVUXULASA-N
• XLogP: 4.70
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.34
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (1R,3aR,6aR)-1-(2,3-dichlorophenyl)-5-(3-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 11879904) is (1R,3aR,6aR)-1-(2,3-dichlorophenyl)-5-(3-methoxyphenyl)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,3aR,6aR)-1-(2,3-dichlorophenyl)-5-(3-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1R,3aR,6aR)-1-(2,3-dichlorophenyl)-5-(3-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is COc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3c3cccc(Cl)c3Cl)C(=O)c3ccccc3C2=O)c1.

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

The InChIKey is JUQYVWPODHWDKS-URVUXULASA-N. The full InChI is InChI=1S/C27H17Cl2NO6/c1-35-14-7-4-6-13(12-14)30-25(33)19-20(26(30)34)27(23(31)15-8-2-3-9-16(15)24(27)32)36-22(19)17-10-5-11-18(28)21(17)29/h2-12,19-20,22H,1H3/t19-,20+,22+/m1/s1.

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

(1R,3aR,6aR)-1-(2,3-dichlorophenyl)-5-(3-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 522.34 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,6aR)-1-(2,3-dichlorophenyl)-5-(3-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 11879904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).