methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate

C35H33NO4 — CID 158341048

IUPACmethyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1C(=O)[C@@]2(NCc3ccccc3)c3c(C)cc(C)cc3O[C@@]2(c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C35H33NO4/c1-22-15-17-27(18-16-22)35-31(26-13-9-6-10-14-26)29(33(38)39-4)32(37)34(35,36-21-25-11-7-5-8-12-25)30-24(3)19-23(2)20-28(30)40-35/h5-20,29,31,36H,21H2,1-4H3/t29-,31-,34+,35+/m1/s1
InChIKeyJBRGFFGJTMWWTR-IYWWYKGUSA-N
MW531.65 g/mol
LogP6.04
Rot. Bonds6

About methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate

methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate (PubChem CID 158341048) has the molecular formula C35H33NO4 and a molecular weight of 531.65 g/mol. Its IUPAC name is methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID158341048
Molecular FormulaC35H33NO4
Molecular Weight531.65 g/mol
Exact Mass531.24
IUPAC Namemethyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1C(=O)[C@@]2(NCc3ccccc3)c3c(C)cc(C)cc3O[C@@]2(c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C35H33NO4/c1-22-15-17-27(18-16-22)35-31(26-13-9-6-10-14-26)29(33(38)39-4)32(37)34(35,36-21-25-11-7-5-8-12-25)30-24(3)19-23(2)20-28(30)40-35/h5-20,29,31,36H,21H2,1-4H3/t29-,31-,34+,35+/m1/s1
InChIKeyJBRGFFGJTMWWTR-IYWWYKGUSA-N
XLogP6.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate?
The IUPAC name of methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate (CID 158341048) is methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate?
The canonical SMILES for methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate is COC(=O)[C@H]1C(=O)[C@@]2(NCc3ccccc3)c3c(C)cc(C)cc3O[C@@]2(c2ccc(C)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate?
The InChIKey is JBRGFFGJTMWWTR-IYWWYKGUSA-N. The full InChI is InChI=1S/C35H33NO4/c1-22-15-17-27(18-16-22)35-31(26-13-9-6-10-14-26)29(33(38)39-4)32(37)34(35,36-21-25-11-7-5-8-12-25)30-24(3)19-23(2)20-28(30)40-35/h5-20,29,31,36H,21H2,1-4H3/t29-,31-,34+,35+/m1/s1.
What are the key properties of methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate?
methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aR,8bR)-8b-(benzylamino)-6,8-dimethyl-3a-(4-methylphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate is sourced from PubChem (CID 158341048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).