(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

C28H21NO5 — CID 99724020

IUPAC(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
SMILESCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C28H21NO5/c1-16-11-13-18(14-12-16)23-21-22(27(33)29(26(21)32)15-17-7-3-2-4-8-17)28(34-23)24(30)19-9-5-6-10-20(19)25(28)31/h2-14,21-23H,15H2,1H3/t21-,22-,23+/m1/s1
InChIKeyYJZXZFLLIGBEGX-ZLNRFVROSA-N
MW451.48 g/mol
LogP3.69
Rot. Bonds3

About (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

(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 (PubChem CID 99724020) has the molecular formula C28H21NO5 and a molecular weight of 451.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99724020
Molecular FormulaC28H21NO5
Molecular Weight451.48 g/mol
Exact Mass451.14
IUPAC Name(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
SMILESCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C28H21NO5/c1-16-11-13-18(14-12-16)23-21-22(27(33)29(26(21)32)15-17-7-3-2-4-8-17)28(34-23)24(30)19-9-5-6-10-20(19)25(28)31/h2-14,21-23H,15H2,1H3/t21-,22-,23+/m1/s1
InChIKeyYJZXZFLLIGBEGX-ZLNRFVROSA-N
XLogP3.69
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.69
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,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,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
(1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6555579
(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
(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,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,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-(4-chlorophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124834509
(1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7108104

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (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?
The InChIKey is YJZXZFLLIGBEGX-ZLNRFVROSA-N. The full InChI is InChI=1S/C28H21NO5/c1-16-11-13-18(14-12-16)23-21-22(27(33)29(26(21)32)15-17-7-3-2-4-8-17)28(34-23)24(30)19-9-5-6-10-20(19)25(28)31/h2-14,21-23H,15H2,1H3/t21-,22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.48 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99724020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).