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

C28H21NO5 — CID 124795292

IUPAC(1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(C)c1
InChIInChI=1S/C28H21NO5/c1-15-12-13-20(16(2)14-15)29-26(32)21-22(27(29)33)28(34-23(21)17-8-4-3-5-9-17)24(30)18-10-6-7-11-19(18)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23-/m0/s1
InChIKeyQIYAGGMHLSUSOD-ZRBLBEILSA-N
MW451.48 g/mol
LogP4.00
Rot. Bonds2

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

(1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 124795292) has the molecular formula C28H21NO5 and a molecular weight of 451.48 g/mol. Its IUPAC name is (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID124795292
Molecular FormulaC28H21NO5
Molecular Weight451.48 g/mol
Exact Mass451.14
IUPAC Name(1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(C)c1
InChIInChI=1S/C28H21NO5/c1-15-12-13-20(16(2)14-15)29-26(32)21-22(27(29)33)28(34-23(21)17-8-4-3-5-9-17)24(30)18-10-6-7-11-19(18)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23-/m0/s1
InChIKeyQIYAGGMHLSUSOD-ZRBLBEILSA-N
XLogP4.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.00
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,3aS,6aS)-1-(4-chlorophenyl)-5-(2,4-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124794978
(1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124792183
5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3560557
(1R,3aR,6aS)-5-(4-methylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 92512555
5-(4-methylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3565145
(1S,3aS,6aR)-5-(2,4-dichlorophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99724160
(1R,3aS,6aS)-5-(2,3-dimethylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27838568
(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
(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,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
(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
(1R,3aS,6aS)-5-(2,5-dichlorophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27844461

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 124795292) is (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(C)c1.
What is the InChIKey of (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is QIYAGGMHLSUSOD-ZRBLBEILSA-N. The full InChI is InChI=1S/C28H21NO5/c1-15-12-13-20(16(2)14-15)29-26(32)21-22(27(29)33)28(34-23(21)17-8-4-3-5-9-17)24(30)18-10-6-7-11-19(18)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23-/m0/s1.
What are the key properties of (1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 451.48 g/mol, XLogP of 4.00, 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-(2,4-dimethylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 124795292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).