methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate

C21H35BrO5Si — CID 102582669

About methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate

methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate (PubChem CID 102582669) has the molecular formula C21H35BrO5Si and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate.

Molecular Properties

• Compound Name: methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate
• PubChem CID: 102582669
• Molecular Formula: C21H35BrO5Si
• Molecular Weight: 475.50 g/mol
• Exact Mass: 474.14
• IUPAC Name: methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate
• SMILES: C=C(Br)CC1(C(CC(=C)C(C)C(=O)CC(=O)OC)O[Si](C)(C)C(C)(C)C)CO1
• InChI: InChI=1S/C21H35BrO5Si/c1-14(16(3)17(23)11-19(24)25-7)10-18(21(13-26-21)12-15(2)22)27-28(8,9)20(4,5)6/h16,18H,1-2,10-13H2,3-9H3
• InChIKey: RLZZELFNFFLCBW-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 65.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate?

The IUPAC name of methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate (CID 102582669) is methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate.

What is the SMILES notation for methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate?

The canonical SMILES for methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate is C=C(Br)CC1(C(CC(=C)C(C)C(=O)CC(=O)OC)O[Si](C)(C)C(C)(C)C)CO1.

What is the InChIKey of methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate?

The InChIKey is RLZZELFNFFLCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BrO5Si/c1-14(16(3)17(23)11-19(24)25-7)10-18(21(13-26-21)12-15(2)22)27-28(8,9)20(4,5)6/h16,18H,1-2,10-13H2,3-9H3.

What are the key properties of methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate?

methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate has a molecular weight of 475.50 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate is sourced from PubChem (CID 102582669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).