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

C28H21NO6 — CID 40877298

IUPAC(1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1
InChIInChI=1S/C28H21NO6/c1-15-7-3-4-8-18(15)23-21-22(27(33)29(26(21)32)16-11-13-17(34-2)14-12-16)28(35-23)24(30)19-9-5-6-10-20(19)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23-/m1/s1
InChIKeyOXUIUSNSOPMBHV-XPWALMASSA-N
MW467.48 g/mol
LogP3.70
Rot. Bonds3

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

(1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 40877298) has the molecular formula C28H21NO6 and a molecular weight of 467.48 g/mol. Its IUPAC name is (1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID40877298
Molecular FormulaC28H21NO6
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC Name(1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1
InChIInChI=1S/C28H21NO6/c1-15-7-3-4-8-18(15)23-21-22(27(33)29(26(21)32)16-11-13-17(34-2)14-12-16)28(35-23)24(30)19-9-5-6-10-20(19)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23-/m1/s1
InChIKeyOXUIUSNSOPMBHV-XPWALMASSA-N
XLogP3.70
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,3aR,6aR)-1-(2-fluorophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6547422
5-(4-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 2840582
1-(2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3746085
(1R,3aR,6aR)-1-(2-methylphenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98160502
(1R,3aR,6aR)-5-(4-chlorophenyl)-1-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27760686
(1S,3aR,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11878301
(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
(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)-5-(2-chlorophenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 162665975
(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
(1R,3aR,6aR)-1-(2,3-dichlorophenyl)-5-(3-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11879904
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 40877298) is (1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-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,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1.
What is the InChIKey of (1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is OXUIUSNSOPMBHV-XPWALMASSA-N. The full InChI is InChI=1S/C28H21NO6/c1-15-7-3-4-8-18(15)23-21-22(27(33)29(26(21)32)16-11-13-17(34-2)14-12-16)28(35-23)24(30)19-9-5-6-10-20(19)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23-/m1/s1.
What are the key properties of (1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 467.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aR)-5-(4-methoxyphenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 40877298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).