(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C26H35NO6Si — CID 141493340

About (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 141493340) has the molecular formula C26H35NO6Si and a molecular weight of 485.65 g/mol. Its IUPAC name is (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
• PubChem CID: 141493340
• Molecular Formula: C26H35NO6Si
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.22
• IUPAC Name: (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
• SMILES: C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(O[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C26H35NO6Si/c1-16-23(17-11-12-19(29-5)20(13-17)33-34(9,10)26(2,3)4)27(25(16)28)18-14-21(30-6)24(32-8)22(15-18)31-7/h11-15,23H,1H2,2-10H3/t23-/m1/s1
• InChIKey: XMMOIYYBNFIVNK-HSZRJFAPSA-N
• XLogP: 5.75
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
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-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?

The IUPAC name of (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 141493340) is (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

What is the SMILES notation for (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?

The canonical SMILES for (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(O[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?

The InChIKey is XMMOIYYBNFIVNK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35NO6Si/c1-16-23(17-11-12-19(29-5)20(13-17)33-34(9,10)26(2,3)4)27(25(16)28)18-14-21(30-6)24(32-8)22(15-18)31-7/h11-15,23H,1H2,2-10H3/t23-/m1/s1.

What are the key properties of (4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?

(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 485.65 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 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-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 141493340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).