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

C22H17NO5 — CID 162648544

IUPAC(1S,3aS,6aR)-5-methyl-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(C)C(=O)[C@@H]23)cc1
InChIInChI=1S/C22H17NO5/c1-11-7-9-12(10-8-11)17-15-16(21(27)23(2)20(15)26)22(28-17)18(24)13-5-3-4-6-14(13)19(22)25/h3-10,15-17H,1-2H3/t15-,16-,17-/m1/s1
InChIKeyIWCPPFDOSLDLBF-BRWVUGGUSA-N
MW375.38 g/mol
LogP2.12
Rot. Bonds1

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

(1S,3aS,6aR)-5-methyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 162648544) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is (1S,3aS,6aR)-5-methyl-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(1S,3aS,6aR)-5-methyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID162648544
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name(1S,3aS,6aR)-5-methyl-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(C)C(=O)[C@@H]23)cc1
InChIInChI=1S/C22H17NO5/c1-11-7-9-12(10-8-11)17-15-16(21(27)23(2)20(15)26)22(28-17)18(24)13-5-3-4-6-14(13)19(22)25/h3-10,15-17H,1-2H3/t15-,16-,17-/m1/s1
InChIKeyIWCPPFDOSLDLBF-BRWVUGGUSA-N
XLogP2.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-5-methyl-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 (1S,3aS,6aR)-5-methyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 162648544) is (1S,3aS,6aR)-5-methyl-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 (1S,3aS,6aR)-5-methyl-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 (1S,3aS,6aR)-5-methyl-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(C)C(=O)[C@@H]23)cc1.
What is the InChIKey of (1S,3aS,6aR)-5-methyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is IWCPPFDOSLDLBF-BRWVUGGUSA-N. The full InChI is InChI=1S/C22H17NO5/c1-11-7-9-12(10-8-11)17-15-16(21(27)23(2)20(15)26)22(28-17)18(24)13-5-3-4-6-14(13)19(22)25/h3-10,15-17H,1-2H3/t15-,16-,17-/m1/s1.
What are the key properties of (1S,3aS,6aR)-5-methyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aS,6aR)-5-methyl-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 375.38 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-5-methyl-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 162648544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).