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

C20H34O3Si — CID 131728917

IUPACtert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate
SMILESCC(C)(C)OC(=O)C=C1C[C@@H]2CC(CO[Si](C)(C)C(C)(C)C)=C[C@H]12
InChIInChI=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
InChIKeyXRWMHBRPNHZSHT-RDJZCZTQSA-N
MW350.58 g/mol
LogP5.24
Rot. Bonds4

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 Nametert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate
PubChem CID131728917
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Nametert-butyl 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetate
SMILESCC(C)(C)OC(=O)C=C1C[C@@H]2CC(CO[Si](C)(C)C(C)(C)C)=C[C@H]12
InChIInChI=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
InChIKeyXRWMHBRPNHZSHT-RDJZCZTQSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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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).