tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane

C49H52O5SSi — CID 11505988

IUPACtert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H52O5SSi/c1-49(2,3)56(42-30-18-8-19-31-42,43-32-20-9-21-33-43)53-37-44-45(50-34-38-22-10-4-11-23-38)46(51-35-39-24-12-5-13-25-39)47(52-36-40-26-14-6-15-27-40)48(54-44)55-41-28-16-7-17-29-41/h4-33,44-48H,34-37H2,1-3H3/t44-,45-,46+,47-,48+/m1/s1
InChIKeyZWOBAOXNKNNDAD-ZTIJSMQHSA-N
MW781.10 g/mol
LogP9.84
Rot. Bonds16

About tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane

tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane (PubChem CID 11505988) has the molecular formula C49H52O5SSi and a molecular weight of 781.10 g/mol. Its IUPAC name is tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane
PubChem CID11505988
Molecular FormulaC49H52O5SSi
Molecular Weight781.10 g/mol
Exact Mass780.33
IUPAC Nametert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H52O5SSi/c1-49(2,3)56(42-30-18-8-19-31-42,43-32-20-9-21-33-43)53-37-44-45(50-34-38-22-10-4-11-23-38)46(51-35-39-24-12-5-13-25-39)47(52-36-40-26-14-6-15-27-40)48(54-44)55-41-28-16-7-17-29-41/h4-33,44-48H,34-37H2,1-3H3/t44-,45-,46+,47-,48+/m1/s1
InChIKeyZWOBAOXNKNNDAD-ZTIJSMQHSA-N
XLogP9.84
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.10
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane?
The IUPAC name of tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane (CID 11505988) is tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane?
The canonical SMILES for tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane is CC(C)(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane?
The InChIKey is ZWOBAOXNKNNDAD-ZTIJSMQHSA-N. The full InChI is InChI=1S/C49H52O5SSi/c1-49(2,3)56(42-30-18-8-19-31-42,43-32-20-9-21-33-43)53-37-44-45(50-34-38-22-10-4-11-23-38)46(51-35-39-24-12-5-13-25-39)47(52-36-40-26-14-6-15-27-40)48(54-44)55-41-28-16-7-17-29-41/h4-33,44-48H,34-37H2,1-3H3/t44-,45-,46+,47-,48+/m1/s1.
What are the key properties of tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane?
tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane has a molecular weight of 781.10 g/mol, XLogP of 9.84, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]silane is sourced from PubChem (CID 11505988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).