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

C29H23NO5 — CID 99724396

IUPAC(1S,3aS,6aR)-5-(3,4-dimethylphenyl)-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(c4ccc(C)c(C)c4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C29H23NO5/c1-15-8-11-18(12-9-15)24-22-23(28(34)30(27(22)33)19-13-10-16(2)17(3)14-19)29(35-24)25(31)20-6-4-5-7-21(20)26(29)32/h4-14,22-24H,1-3H3/t22-,23-,24-/m1/s1
InChIKeyLTOAYRCQROIULD-WXFUMESZSA-N
MW465.51 g/mol
LogP4.31
Rot. Bonds2

About (1S,3aS,6aR)-5-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 99724396) has the molecular formula C29H23NO5 and a molecular weight of 465.51 g/mol. Its IUPAC name is (1S,3aS,6aR)-5-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID99724396
Molecular FormulaC29H23NO5
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Name(1S,3aS,6aR)-5-(3,4-dimethylphenyl)-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(c4ccc(C)c(C)c4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C29H23NO5/c1-15-8-11-18(12-9-15)24-22-23(28(34)30(27(22)33)19-13-10-16(2)17(3)14-19)29(35-24)25(31)20-6-4-5-7-21(20)26(29)32/h4-14,22-24H,1-3H3/t22-,23-,24-/m1/s1
InChIKeyLTOAYRCQROIULD-WXFUMESZSA-N
XLogP4.31
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.31
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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 99724396) is (1S,3aS,6aR)-5-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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(c4ccc(C)c(C)c4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (1S,3aS,6aR)-5-(3,4-dimethylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is LTOAYRCQROIULD-WXFUMESZSA-N. The full InChI is InChI=1S/C29H23NO5/c1-15-8-11-18(12-9-15)24-22-23(28(34)30(27(22)33)19-13-10-16(2)17(3)14-19)29(35-24)25(31)20-6-4-5-7-21(20)26(29)32/h4-14,22-24H,1-3H3/t22-,23-,24-/m1/s1.
What are the key properties of (1S,3aS,6aR)-5-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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 465.51 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-5-(3,4-dimethylphenyl)-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 99724396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).