(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one

C47H58N2O6Si — CID 159236415

About (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one

(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one (PubChem CID 159236415) has the molecular formula C47H58N2O6Si and a molecular weight of 775.07 g/mol. Its IUPAC name is (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one.

Molecular Properties

• Compound Name: (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one
• PubChem CID: 159236415
• Molecular Formula: C47H58N2O6Si
• Molecular Weight: 775.07 g/mol
• Exact Mass: 774.41
• IUPAC Name: (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one
• SMILES: C=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(O[Si](C)(C)C(C)(C)C)c1.COc1cc(N2C(=O)C3(CC3)[C@@H]2c2ccc(C)c(O)c2)cc(C)c1C
• InChI: InChI=1S/C26H35NO3Si.C21H23NO3/c1-16-11-12-20(14-22(16)30-31(9,10)26(5,6)7)24-19(4)25(28)27(24)21-13-17(2)18(3)23(15-21)29-8;1-12-5-6-15(10-17(12)23)19-21(7-8-21)20(24)22(19)16-9-13(2)14(3)18(11-16)25-4/h11-15,24H,4H2,1-3,5-10H3;5-6,9-11,19,23H,7-8H2,1-4H3/t24-;19-/m10/s1
• InChIKey: KTNKQJGUWGIMKI-AVUUVWBRSA-N
• XLogP: 10.84
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.07
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one?

The IUPAC name of (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one (CID 159236415) is (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one.

What is the SMILES notation for (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one?

The canonical SMILES for (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one is C=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(O[Si](C)(C)C(C)(C)C)c1.COc1cc(N2C(=O)C3(CC3)[C@@H]2c2ccc(C)c(O)c2)cc(C)c1C.

What is the InChIKey of (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one?

The InChIKey is KTNKQJGUWGIMKI-AVUUVWBRSA-N. The full InChI is InChI=1S/C26H35NO3Si.C21H23NO3/c1-16-11-12-20(14-22(16)30-31(9,10)26(5,6)7)24-19(4)25(28)27(24)21-13-17(2)18(3)23(15-21)29-8;1-12-5-6-15(10-17(12)23)19-21(7-8-21)20(24)22(19)16-9-13(2)14(3)18(11-16)25-4/h11-15,24H,4H2,1-3,5-10H3;5-6,9-11,19,23H,7-8H2,1-4H3/t24-;19-/m10/s1.

What are the key properties of (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one?

(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one has a molecular weight of 775.07 g/mol, XLogP of 10.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one is sourced from PubChem (CID 159236415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).