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

C28H21NO5 — CID 98258994

IUPAC(1R,3aS,6aS)-1-phenyl-5-(2-phenylethyl)spiro[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)N1CCc1ccccc1
InChIInChI=1S/C28H21NO5/c30-24-19-13-7-8-14-20(19)25(31)28(24)22-21(23(34-28)18-11-5-2-6-12-18)26(32)29(27(22)33)16-15-17-9-3-1-4-10-17/h1-14,21-23H,15-16H2/t21-,22+,23-/m0/s1
InChIKeyXEEDXIZDTUTCLW-ZRBLBEILSA-N
MW451.48 g/mol
LogP3.42
Rot. Bonds4

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

(1R,3aS,6aS)-1-phenyl-5-(2-phenylethyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98258994) has the molecular formula C28H21NO5 and a molecular weight of 451.48 g/mol. Its IUPAC name is (1R,3aS,6aS)-1-phenyl-5-(2-phenylethyl)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)-1-phenyl-5-(2-phenylethyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID98258994
Molecular FormulaC28H21NO5
Molecular Weight451.48 g/mol
Exact Mass451.14
IUPAC Name(1R,3aS,6aS)-1-phenyl-5-(2-phenylethyl)spiro[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)N1CCc1ccccc1
InChIInChI=1S/C28H21NO5/c30-24-19-13-7-8-14-20(19)25(31)28(24)22-21(23(34-28)18-11-5-2-6-12-18)26(32)29(27(22)33)16-15-17-9-3-1-4-10-17/h1-14,21-23H,15-16H2/t21-,22+,23-/m0/s1
InChIKeyXEEDXIZDTUTCLW-ZRBLBEILSA-N
XLogP3.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.42
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

(1R,3aR,6aS)-1-phenyl-5-(2-phenylethyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51400759
(1R,3aS,6aS)-5-benzyl-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27778667
(1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98170872
(1R,3aS,6aR)-5-benzyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99724020
(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
(1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98128335
(1R,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27870835
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aS)-1-phenyl-5-(2-phenylethyl)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)-1-phenyl-5-(2-phenylethyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98258994) is (1R,3aS,6aS)-1-phenyl-5-(2-phenylethyl)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)-1-phenyl-5-(2-phenylethyl)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)-1-phenyl-5-(2-phenylethyl)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](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1CCc1ccccc1.
What is the InChIKey of (1R,3aS,6aS)-1-phenyl-5-(2-phenylethyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is XEEDXIZDTUTCLW-ZRBLBEILSA-N. The full InChI is InChI=1S/C28H21NO5/c30-24-19-13-7-8-14-20(19)25(31)28(24)22-21(23(34-28)18-11-5-2-6-12-18)26(32)29(27(22)33)16-15-17-9-3-1-4-10-17/h1-14,21-23H,15-16H2/t21-,22+,23-/m0/s1.
What are the key properties of (1R,3aS,6aS)-1-phenyl-5-(2-phenylethyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aS,6aS)-1-phenyl-5-(2-phenylethyl)spiro[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 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aS)-1-phenyl-5-(2-phenylethyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98258994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).