5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C28H19NO7 — CID 70840720

IUPAC5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc(C2OC3(C(=O)c4ccccc4C3=O)C3C(=O)N(c4ccc5c(c4)OCO5)C(=O)C23)cc1
InChIInChI=1S/C28H19NO7/c1-14-6-8-15(9-7-14)23-21-22(28(36-23)24(30)17-4-2-3-5-18(17)25(28)31)27(33)29(26(21)32)16-10-11-19-20(12-16)35-13-34-19/h2-12,21-23H,13H2,1H3
InChIKeyZKMGVGBYVFYTKR-UHFFFAOYSA-N
MW481.46 g/mol
LogP3.42
Rot. Bonds2

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

5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 70840720) has the molecular formula C28H19NO7 and a molecular weight of 481.46 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID70840720
Molecular FormulaC28H19NO7
Molecular Weight481.46 g/mol
Exact Mass481.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc(C2OC3(C(=O)c4ccccc4C3=O)C3C(=O)N(c4ccc5c(c4)OCO5)C(=O)C23)cc1
InChIInChI=1S/C28H19NO7/c1-14-6-8-15(9-7-14)23-21-22(28(36-23)24(30)17-4-2-3-5-18(17)25(28)31)27(33)29(26(21)32)16-10-11-19-20(12-16)35-13-34-19/h2-12,21-23H,13H2,1H3
InChIKeyZKMGVGBYVFYTKR-UHFFFAOYSA-N
XLogP3.42
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-(1,3-benzodioxol-5-yl)-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 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 70840720) is 5-(1,3-benzodioxol-5-yl)-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 5-(1,3-benzodioxol-5-yl)-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 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc(C2OC3(C(=O)c4ccccc4C3=O)C3C(=O)N(c4ccc5c(c4)OCO5)C(=O)C23)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is ZKMGVGBYVFYTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO7/c1-14-6-8-15(9-7-14)23-21-22(28(36-23)24(30)17-4-2-3-5-18(17)25(28)31)27(33)29(26(21)32)16-10-11-19-20(12-16)35-13-34-19/h2-12,21-23H,13H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
5-(1,3-benzodioxol-5-yl)-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 481.46 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-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 70840720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).