methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate

C16H26O3Si — CID 135000620

IUPACmethyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CC2C=C[C@@H]1C2
InChIInChI=1S/C16H26O3Si/c1-16(2,3)20(5,6)19-13-10-11-7-8-12(9-11)14(13)15(17)18-4/h7-8,11-12H,9-10H2,1-6H3/t11?,12-/m1/s1
InChIKeyGMYOZPIREONLOL-PIJUOVFKSA-N
MW294.47 g/mol
LogP4.03
Rot. Bonds3

About methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate

methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate (PubChem CID 135000620) has the molecular formula C16H26O3Si and a molecular weight of 294.47 g/mol. Its IUPAC name is methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate
PubChem CID135000620
Molecular FormulaC16H26O3Si
Molecular Weight294.47 g/mol
Exact Mass294.17
IUPAC Namemethyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CC2C=C[C@@H]1C2
InChIInChI=1S/C16H26O3Si/c1-16(2,3)20(5,6)19-13-10-11-7-8-12(9-11)14(13)15(17)18-4/h7-8,11-12H,9-10H2,1-6H3/t11?,12-/m1/s1
InChIKeyGMYOZPIREONLOL-PIJUOVFKSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 54.03
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The IUPAC name of methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate (CID 135000620) is methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate.
What is the SMILES notation for methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The canonical SMILES for methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate is COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CC2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The InChIKey is GMYOZPIREONLOL-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H26O3Si/c1-16(2,3)20(5,6)19-13-10-11-7-8-12(9-11)14(13)15(17)18-4/h7-8,11-12H,9-10H2,1-6H3/t11?,12-/m1/s1.
What are the key properties of methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate has a molecular weight of 294.47 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.1]octa-2,6-diene-2-carboxylate is sourced from PubChem (CID 135000620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).