(1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C31H21NO5 — CID 98216472

IUPAC(1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[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](c4cccc5ccccc45)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
InChIInChI=1S/C31H21NO5/c1-17-13-15-19(16-14-17)32-29(35)24-25(30(32)36)31(27(33)22-10-4-5-11-23(22)28(31)34)37-26(24)21-12-6-8-18-7-2-3-9-20(18)21/h2-16,24-26H,1H3/t24-,25+,26+/m0/s1
InChIKeyZSENKXVEMHFTBR-JIMJEQGWSA-N
MW487.51 g/mol
LogP4.84
Rot. Bonds2

About (1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98216472) has the molecular formula C31H21NO5 and a molecular weight of 487.51 g/mol. Its IUPAC name is (1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID98216472
Molecular FormulaC31H21NO5
Molecular Weight487.51 g/mol
Exact Mass487.14
IUPAC Name(1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[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](c4cccc5ccccc45)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
InChIInChI=1S/C31H21NO5/c1-17-13-15-19(16-14-17)32-29(35)24-25(30(32)36)31(27(33)22-10-4-5-11-23(22)28(31)34)37-26(24)21-12-6-8-18-7-2-3-9-20(18)21/h2-16,24-26H,1H3/t24-,25+,26+/m0/s1
InChIKeyZSENKXVEMHFTBR-JIMJEQGWSA-N
XLogP4.84
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.84
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)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124722671
(1S,3aR,6aR)-5-(3,4-dimethylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27871611
(1R,3aS,6aS)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7108044
(1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7108046
1-(2,3-dichlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 2861562
(1S,3aR,6aS)-1-(3-chloro-2-methylphenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51528083
(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
(1R,3aS,6aR)-1-(3-chloro-2-methylphenyl)-5-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 1367741
(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
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 2859111

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98216472) is (1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[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](c4cccc5ccccc45)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1.
What is the InChIKey of (1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is ZSENKXVEMHFTBR-JIMJEQGWSA-N. The full InChI is InChI=1S/C31H21NO5/c1-17-13-15-19(16-14-17)32-29(35)24-25(30(32)36)31(27(33)22-10-4-5-11-23(22)28(31)34)37-26(24)21-12-6-8-18-7-2-3-9-20(18)21/h2-16,24-26H,1H3/t24-,25+,26+/m0/s1.
What are the key properties of (1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 487.51 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98216472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).