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

C28H21NO6 — CID 124723567

IUPAC(1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H](c3cccc(C)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O
InChIInChI=1S/C28H21NO6/c1-15-8-7-9-16(14-15)23-21-22(27(33)29(26(21)32)19-12-5-6-13-20(19)34-2)28(35-23)24(30)17-10-3-4-11-18(17)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23-/m0/s1
InChIKeyWNOBUWCXKKCFJY-ZRBLBEILSA-N
MW467.48 g/mol
LogP3.70
Rot. Bonds3

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

(1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 124723567) has the molecular formula C28H21NO6 and a molecular weight of 467.48 g/mol. Its IUPAC name is (1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID124723567
Molecular FormulaC28H21NO6
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC Name(1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H](c3cccc(C)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O
InChIInChI=1S/C28H21NO6/c1-15-8-7-9-16(14-15)23-21-22(27(33)29(26(21)32)19-12-5-6-13-20(19)34-2)28(35-23)24(30)17-10-3-4-11-18(17)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23-/m0/s1
InChIKeyWNOBUWCXKKCFJY-ZRBLBEILSA-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

5-(2-methoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 4616731
(1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124712768
(1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27871302
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98133988
5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3836055
(1R,3aR,6aR)-5-(2,4-dimethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6581430
(1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124795292
(1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98173862
(1R,3aS,6aS)-5-(2,4-dimethylphenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124792183
(1S,3aS,6aR)-5-(2-methoxy-4-nitrophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98216392
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51574848
5-(4-chlorophenyl)-1-(3-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3112157

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 124723567) is (1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-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 (1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is COc1ccccc1N1C(=O)[C@@H]2[C@H](c3cccc(C)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O.
What is the InChIKey of (1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is WNOBUWCXKKCFJY-ZRBLBEILSA-N. The full InChI is InChI=1S/C28H21NO6/c1-15-8-7-9-16(14-15)23-21-22(27(33)29(26(21)32)19-12-5-6-13-20(19)34-2)28(35-23)24(30)17-10-3-4-11-18(17)25(28)31/h3-14,21-23H,1-2H3/t21-,22+,23-/m0/s1.
What are the key properties of (1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-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 (1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 124723567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).