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

C28H17Cl2NO5 — CID 98824569

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

(1R,3aS,6aS)-5-(2,3-dichlorophenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98824569) has the molecular formula C28H17Cl2NO5 and a molecular weight of 518.35 g/mol. Its IUPAC name is (1R,3aS,6aS)-5-(2,3-dichlorophenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aS,6aS)-5-(2,3-dichlorophenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 98824569
• Molecular Formula: C28H17Cl2NO5
• Molecular Weight: 518.35 g/mol
• Exact Mass: 517.05
• IUPAC Name: (1R,3aS,6aS)-5-(2,3-dichlorophenyl)-1-[(E)-2-phenylethenyl]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](/C=C/c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C28H17Cl2NO5/c29-18-11-6-12-19(23(18)30)31-26(34)21-20(14-13-15-7-2-1-3-8-15)36-28(22(21)27(31)35)24(32)16-9-4-5-10-17(16)25(28)33/h1-14,20-22H/b14-13+/t20-,21-,22-/m1/s1
• InChIKey: SZHOIQKBLFLKSG-RUZUYJLSSA-N
• XLogP: 5.03
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.35
LogP ≤ 5	5.03
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,3aS,6aS)-5-(2,3-dichlorophenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1R,3aS,6aS)-5-(2,3-dichlorophenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98824569) is (1R,3aS,6aS)-5-(2,3-dichlorophenyl)-1-[(E)-2-phenylethenyl]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,3aS,6aS)-5-(2,3-dichlorophenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1R,3aS,6aS)-5-(2,3-dichlorophenyl)-1-[(E)-2-phenylethenyl]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](/C=C/c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc(Cl)c1Cl.

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

The InChIKey is SZHOIQKBLFLKSG-RUZUYJLSSA-N. The full InChI is InChI=1S/C28H17Cl2NO5/c29-18-11-6-12-19(23(18)30)31-26(34)21-20(14-13-15-7-2-1-3-8-15)36-28(22(21)27(31)35)24(32)16-9-4-5-10-17(16)25(28)33/h1-14,20-22H/b14-13+/t20-,21-,22-/m1/s1.

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

(1R,3aS,6aS)-5-(2,3-dichlorophenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 518.35 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,6aS)-5-(2,3-dichlorophenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98824569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).