tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane

C21H32OSi — CID 25105525

IUPACtert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane
SMILESCCCC[C@]12C=C[C@H](O1)c1c2cc(C)cc1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32OSi/c1-8-9-11-21-12-10-17(22-21)19-16(21)13-15(2)14-18(19)23(6,7)20(3,4)5/h10,12-14,17H,8-9,11H2,1-7H3/t17-,21+/m0/s1
InChIKeyOBWKTVVFDHWAKH-LAUBAEHRSA-N
MW328.57 g/mol
LogP5.74
Rot. Bonds4

About tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane

tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane (PubChem CID 25105525) has the molecular formula C21H32OSi and a molecular weight of 328.57 g/mol. Its IUPAC name is tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane
PubChem CID25105525
Molecular FormulaC21H32OSi
Molecular Weight328.57 g/mol
Exact Mass328.22
IUPAC Nametert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane
SMILESCCCC[C@]12C=C[C@H](O1)c1c2cc(C)cc1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32OSi/c1-8-9-11-21-12-10-17(22-21)19-16(21)13-15(2)14-18(19)23(6,7)20(3,4)5/h10,12-14,17H,8-9,11H2,1-7H3/t17-,21+/m0/s1
InChIKeyOBWKTVVFDHWAKH-LAUBAEHRSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.57
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane (CID 25105525) is tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane is CCCC[C@]12C=C[C@H](O1)c1c2cc(C)cc1[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane?
The InChIKey is OBWKTVVFDHWAKH-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H32OSi/c1-8-9-11-21-12-10-17(22-21)19-16(21)13-15(2)14-18(19)23(6,7)20(3,4)5/h10,12-14,17H,8-9,11H2,1-7H3/t17-,21+/m0/s1.
What are the key properties of tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane?
tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane has a molecular weight of 328.57 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane is sourced from PubChem (CID 25105525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).