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

C33H22ClNO6 — CID 99734860

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

(1S,3aS,6aR)-5-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 99734860) has the molecular formula C33H22ClNO6 and a molecular weight of 563.99 g/mol. Its IUPAC name is (1S,3aS,6aR)-5-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)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-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 99734860
• Molecular Formula: C33H22ClNO6
• Molecular Weight: 563.99 g/mol
• Exact Mass: 563.11
• IUPAC Name: (1S,3aS,6aR)-5-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Oc5ccc(Cl)cc5)cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C33H22ClNO6/c1-18-6-8-19(9-7-18)28-26-27(33(41-28)29(36)24-4-2-3-5-25(24)30(33)37)32(39)35(31(26)38)21-12-16-23(17-13-21)40-22-14-10-20(34)11-15-22/h2-17,26-28H,1H3/t26-,27-,28-/m1/s1
• InChIKey: ZIVSOIYCCBEZCJ-JCYYIGJDSA-N
• XLogP: 6.14
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.99
LogP ≤ 5	6.14
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 (1S,3aS,6aR)-5-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)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-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 99734860) is (1S,3aS,6aR)-5-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)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-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)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-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Oc5ccc(Cl)cc5)cc4)C(=O)[C@@H]23)cc1.

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

The InChIKey is ZIVSOIYCCBEZCJ-JCYYIGJDSA-N. The full InChI is InChI=1S/C33H22ClNO6/c1-18-6-8-19(9-7-18)28-26-27(33(41-28)29(36)24-4-2-3-5-25(24)30(33)37)32(39)35(31(26)38)21-12-16-23(17-13-21)40-22-14-10-20(34)11-15-22/h2-17,26-28H,1H3/t26-,27-,28-/m1/s1.

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

(1S,3aS,6aR)-5-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 563.99 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,6aR)-5-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 99734860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).