tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane

C22H36O3Si — CID 100948215

IUPACtert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@H](OC2CCCCO2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C22H36O3Si/c1-22(2,3)26(4,5)25-18-12-11-17(24-19-8-6-7-13-23-19)20-15-9-10-16(14-15)21(18)20/h9-12,15-21H,6-8,13-14H2,1-5H3/t15-,16+,17+,18-,19?,20+,21-/m0/s1
InChIKeyXVPKNCBMVNTZAX-IZHJBMKXSA-N
MW376.61 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane

tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane (PubChem CID 100948215) has the molecular formula C22H36O3Si and a molecular weight of 376.61 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane
PubChem CID100948215
Molecular FormulaC22H36O3Si
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Nametert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@H](OC2CCCCO2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C22H36O3Si/c1-22(2,3)26(4,5)25-18-12-11-17(24-19-8-6-7-13-23-19)20-15-9-10-16(14-15)21(18)20/h9-12,15-21H,6-8,13-14H2,1-5H3/t15-,16+,17+,18-,19?,20+,21-/m0/s1
InChIKeyXVPKNCBMVNTZAX-IZHJBMKXSA-N
XLogP5.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 55.30
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 tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane (CID 100948215) is tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane is CC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@H](OC2CCCCO2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane?
The InChIKey is XVPKNCBMVNTZAX-IZHJBMKXSA-N. The full InChI is InChI=1S/C22H36O3Si/c1-22(2,3)26(4,5)25-18-12-11-17(24-19-8-6-7-13-23-19)20-15-9-10-16(14-15)21(18)20/h9-12,15-21H,6-8,13-14H2,1-5H3/t15-,16+,17+,18-,19?,20+,21-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane?
tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane has a molecular weight of 376.61 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(1S,2R,3S,6R,7S,8R)-6-(oxan-2-yloxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane is sourced from PubChem (CID 100948215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).