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

C25H23NO5 — CID 162668025

IUPAC(1S,3aS,6aR)-1-(4-methylphenyl)-5-(2-methylpropyl)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(CC(C)C)C(=O)[C@@H]23)cc1
InChIInChI=1S/C25H23NO5/c1-13(2)12-26-23(29)18-19(24(26)30)25(31-20(18)15-10-8-14(3)9-11-15)21(27)16-6-4-5-7-17(16)22(25)28/h4-11,13,18-20H,12H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyFAAFRFJZCFPWJM-VAMGGRTRSA-N
MW417.46 g/mol
LogP3.14
Rot. Bonds3

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

(1S,3aS,6aR)-1-(4-methylphenyl)-5-(2-methylpropyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 162668025) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is (1S,3aS,6aR)-1-(4-methylphenyl)-5-(2-methylpropyl)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)-1-(4-methylphenyl)-5-(2-methylpropyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID162668025
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name(1S,3aS,6aR)-1-(4-methylphenyl)-5-(2-methylpropyl)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(CC(C)C)C(=O)[C@@H]23)cc1
InChIInChI=1S/C25H23NO5/c1-13(2)12-26-23(29)18-19(24(26)30)25(31-20(18)15-10-8-14(3)9-11-15)21(27)16-6-4-5-7-17(16)22(25)28/h4-11,13,18-20H,12H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyFAAFRFJZCFPWJM-VAMGGRTRSA-N
XLogP3.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.14
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)-1-(4-methylphenyl)-5-(2-methylpropyl)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)-1-(4-methylphenyl)-5-(2-methylpropyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 162668025) is (1S,3aS,6aR)-1-(4-methylphenyl)-5-(2-methylpropyl)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)-1-(4-methylphenyl)-5-(2-methylpropyl)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)-1-(4-methylphenyl)-5-(2-methylpropyl)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(CC(C)C)C(=O)[C@@H]23)cc1.
What is the InChIKey of (1S,3aS,6aR)-1-(4-methylphenyl)-5-(2-methylpropyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is FAAFRFJZCFPWJM-VAMGGRTRSA-N. The full InChI is InChI=1S/C25H23NO5/c1-13(2)12-26-23(29)18-19(24(26)30)25(31-20(18)15-10-8-14(3)9-11-15)21(27)16-6-4-5-7-17(16)22(25)28/h4-11,13,18-20H,12H2,1-3H3/t18-,19-,20-/m1/s1.
What are the key properties of (1S,3aS,6aR)-1-(4-methylphenyl)-5-(2-methylpropyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aS,6aR)-1-(4-methylphenyl)-5-(2-methylpropyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 417.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-1-(4-methylphenyl)-5-(2-methylpropyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 162668025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).