tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate

C20H34O3Si — CID 131728917

About tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate

tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate (PubChem CID 131728917) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate
• PubChem CID: 131728917
• Molecular Formula: C20H34O3Si
• Molecular Weight: 350.58 g/mol
• Exact Mass: 350.23
• IUPAC Name: tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate
• SMILES: CC(C)(C)OC(=O)C=C1C[C@@H]2CC(CO[Si](C)(C)C(C)(C)C)=C[C@H]12
• InChI: InChI=1S/C20H34O3Si/c1-19(2,3)23-18(21)12-16-11-15-9-14(10-17(15)16)13-22-24(7,8)20(4,5)6/h10,12,15,17H,9,11,13H2,1-8H3/t15-,17-/m0/s1
• InChIKey: XRWMHBRPNHZSHT-RDJZCZTQSA-N
• XLogP: 5.24
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate?

The IUPAC name of tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate (CID 131728917) is tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate.

What is the SMILES notation for tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate?

The canonical SMILES for tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate is CC(C)(C)OC(=O)C=C1C[C@@H]2CC(CO[Si](C)(C)C(C)(C)C)=C[C@H]12.

What is the InChIKey of tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate?

The InChIKey is XRWMHBRPNHZSHT-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-19(2,3)23-18(21)12-16-11-15-9-14(10-17(15)16)13-22-24(7,8)20(4,5)6/h10,12,15,17H,9,11,13H2,1-8H3/t15-,17-/m0/s1.

What are the key properties of tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate?

tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate has a molecular weight of 350.58 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate is sourced from PubChem (CID 131728917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).