(1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C26H16ClNO5 — CID 99734854

IUPAC(1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C26H16ClNO5/c27-17-12-6-7-13-18(17)28-24(31)19-20(25(28)32)26(33-21(19)14-8-2-1-3-9-14)22(29)15-10-4-5-11-16(15)23(26)30/h1-13,19-21H/t19-,20+,21-/m0/s1
InChIKeyZPERCSVGAZGCNE-HBMCJLEFSA-N
MW457.87 g/mol
LogP4.04
Rot. Bonds2

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

(1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 99734854) has the molecular formula C26H16ClNO5 and a molecular weight of 457.87 g/mol. Its IUPAC name is (1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[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-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID99734854
Molecular FormulaC26H16ClNO5
Molecular Weight457.87 g/mol
Exact Mass457.07
IUPAC Name(1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C26H16ClNO5/c27-17-12-6-7-13-18(17)28-24(31)19-20(25(28)32)26(33-21(19)14-8-2-1-3-9-14)22(29)15-10-4-5-11-16(15)23(26)30/h1-13,19-21H/t19-,20+,21-/m0/s1
InChIKeyZPERCSVGAZGCNE-HBMCJLEFSA-N
XLogP4.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(1S,3aR,6aR)-5-(2-chlorophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7104494
(1S,3aR,6aR)-5-(2,5-dichlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7088439
(1R,3aS,6aS)-5-(2-fluorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99731848
(1R,3aR,6aR)-5-(2-fluorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27871136
1-(4-chlorophenyl)-5-(2,3-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3122697
(1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2,3-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 1110667
(1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98399010
(1S,3aR,6aR)-5-(3,5-dichlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7123076
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7123058
(1S,3aR,6aR)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7073029
(1R,3aS,6aS)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98169553
5-(2-methoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 4616731

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[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-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 99734854) is (1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[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-chlorophenyl)-1-phenylspiro[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-chlorophenyl)-1-phenylspiro[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](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1Cl.
What is the InChIKey of (1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is ZPERCSVGAZGCNE-HBMCJLEFSA-N. The full InChI is InChI=1S/C26H16ClNO5/c27-17-12-6-7-13-18(17)28-24(31)19-20(25(28)32)26(33-21(19)14-8-2-1-3-9-14)22(29)15-10-4-5-11-16(15)23(26)30/h1-13,19-21H/t19-,20+,21-/m0/s1.
What are the key properties of (1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 457.87 g/mol, XLogP of 4.04, 2 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-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 99734854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).