tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane

C23H36Cl4O5Si — CID 10507121

IUPACtert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane
SMILESCCOC(C)O[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(OC)OC
InChIInChI=1S/C23H36Cl4O5Si/c1-10-30-13(2)31-14-11-12-15(32-33(8,9)20(3,4)5)17-16(14)21(26)18(24)19(25)22(17,27)23(21,28-6)29-7/h11-17H,10H2,1-9H3/t13?,14-,15+,16-,17+,21-,22+/m0/s1
InChIKeyXSMQJQPEVRNZRF-SEMYATEBSA-N
MW562.43 g/mol
LogP6.61
Rot. Bonds8

About tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane

tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane (PubChem CID 10507121) has the molecular formula C23H36Cl4O5Si and a molecular weight of 562.43 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane
PubChem CID10507121
Molecular FormulaC23H36Cl4O5Si
Molecular Weight562.43 g/mol
Exact Mass560.11
IUPAC Nametert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane
SMILESCCOC(C)O[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(OC)OC
InChIInChI=1S/C23H36Cl4O5Si/c1-10-30-13(2)31-14-11-12-15(32-33(8,9)20(3,4)5)17-16(14)21(26)18(24)19(25)22(17,27)23(21,28-6)29-7/h11-17H,10H2,1-9H3/t13?,14-,15+,16-,17+,21-,22+/m0/s1
InChIKeyXSMQJQPEVRNZRF-SEMYATEBSA-N
XLogP6.61
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.43
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane (CID 10507121) is tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane is CCOC(C)O[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(OC)OC.
What is the InChIKey of tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane?
The InChIKey is XSMQJQPEVRNZRF-SEMYATEBSA-N. The full InChI is InChI=1S/C23H36Cl4O5Si/c1-10-30-13(2)31-14-11-12-15(32-33(8,9)20(3,4)5)17-16(14)21(26)18(24)19(25)22(17,27)23(21,28-6)29-7/h11-17H,10H2,1-9H3/t13?,14-,15+,16-,17+,21-,22+/m0/s1.
What are the key properties of tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane?
tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane has a molecular weight of 562.43 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane is sourced from PubChem (CID 10507121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).