tert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane

C27H52O3Si2 — CID 139254983

IUPACtert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane
SMILESCC(C)[Si](O[C@@H]1C[C@]23O[C@@]1(C)C=C[C@H]2CCC[C@@H]3O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H52O3Si2/c1-19(2)32(20(3)4,21(5)6)29-24-18-27-22(16-17-26(24,10)30-27)14-13-15-23(27)28-31(11,12)25(7,8)9/h16-17,19-24H,13-15,18H2,1-12H3/t22-,23+,24-,26+,27+/m1/s1
InChIKeyNMVZCVHMGXFMNT-MUAUJTQOSA-N
MW480.88 g/mol
LogP8.23
Rot. Bonds7

About tert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane

tert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane (PubChem CID 139254983) has the molecular formula C27H52O3Si2 and a molecular weight of 480.88 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane
PubChem CID139254983
Molecular FormulaC27H52O3Si2
Molecular Weight480.88 g/mol
Exact Mass480.35
IUPAC Nametert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane
SMILESCC(C)[Si](O[C@@H]1C[C@]23O[C@@]1(C)C=C[C@H]2CCC[C@@H]3O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H52O3Si2/c1-19(2)32(20(3)4,21(5)6)29-24-18-27-22(16-17-26(24,10)30-27)14-13-15-23(27)28-31(11,12)25(7,8)9/h16-17,19-24H,13-15,18H2,1-12H3/t22-,23+,24-,26+,27+/m1/s1
InChIKeyNMVZCVHMGXFMNT-MUAUJTQOSA-N
XLogP8.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 58.23
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,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane (CID 139254983) is tert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane is CC(C)[Si](O[C@@H]1C[C@]23O[C@@]1(C)C=C[C@H]2CCC[C@@H]3O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane?
The InChIKey is NMVZCVHMGXFMNT-MUAUJTQOSA-N. The full InChI is InChI=1S/C27H52O3Si2/c1-19(2)32(20(3)4,21(5)6)29-24-18-27-22(16-17-26(24,10)30-27)14-13-15-23(27)28-31(11,12)25(7,8)9/h16-17,19-24H,13-15,18H2,1-12H3/t22-,23+,24-,26+,27+/m1/s1.
What are the key properties of tert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane?
tert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane has a molecular weight of 480.88 g/mol, XLogP of 8.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(1S,2S,6R,9S,10R)-9-methyl-10-tri(propan-2-yl)silyloxy-12-oxatricyclo[7.2.1.01,6]dodec-7-en-2-yl]oxy]silane is sourced from PubChem (CID 139254983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).