tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane

C26H36O5Si — CID 59483099

IUPACtert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane
SMILESCOC1O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OC)[C@H]1[C@@H]2OC
InChIInChI=1S/C26H36O5Si/c1-25(2,3)32(19-13-9-7-10-14-19,20-15-11-8-12-16-20)30-18-26-17-21(27-4)22(23(26)28-5)24(29-6)31-26/h7-16,21-24H,17-18H2,1-6H3/t21-,22-,23-,24?,26+/m0/s1
InChIKeyKYMLCDBUWQLFNI-WPLVYCCWSA-N
MW456.66 g/mol
LogP3.35
Rot. Bonds8

About tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane

tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane (PubChem CID 59483099) has the molecular formula C26H36O5Si and a molecular weight of 456.66 g/mol. Its IUPAC name is tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane
PubChem CID59483099
Molecular FormulaC26H36O5Si
Molecular Weight456.66 g/mol
Exact Mass456.23
IUPAC Nametert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane
SMILESCOC1O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OC)[C@H]1[C@@H]2OC
InChIInChI=1S/C26H36O5Si/c1-25(2,3)32(19-13-9-7-10-14-19,20-15-11-8-12-16-20)30-18-26-17-21(27-4)22(23(26)28-5)24(29-6)31-26/h7-16,21-24H,17-18H2,1-6H3/t21-,22-,23-,24?,26+/m0/s1
InChIKeyKYMLCDBUWQLFNI-WPLVYCCWSA-N
XLogP3.35
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane?
The IUPAC name of tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane (CID 59483099) is tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane?
The canonical SMILES for tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane is COC1O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OC)[C@H]1[C@@H]2OC.
What is the InChIKey of tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane?
The InChIKey is KYMLCDBUWQLFNI-WPLVYCCWSA-N. The full InChI is InChI=1S/C26H36O5Si/c1-25(2,3)32(19-13-9-7-10-14-19,20-15-11-8-12-16-20)30-18-26-17-21(27-4)22(23(26)28-5)24(29-6)31-26/h7-16,21-24H,17-18H2,1-6H3/t21-,22-,23-,24?,26+/m0/s1.
What are the key properties of tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane?
tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane has a molecular weight of 456.66 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-[[(1R,4S,5S,7S)-3,5,7-trimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]silane is sourced from PubChem (CID 59483099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).