[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane

C49H52O5SSi — CID 164668927

IUPAC[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](O[C@@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H52O5SSi/c1-49(2,3)56(42-30-18-8-19-31-42,43-32-20-9-21-33-43)54-45-44(37-50-34-38-22-10-4-11-23-38)53-48(55-41-28-16-7-17-29-41)47(52-36-40-26-14-6-15-27-40)46(45)51-35-39-24-12-5-13-25-39/h4-33,44-48H,34-37H2,1-3H3/t44?,45-,46?,47?,48+/m1/s1
InChIKeyOUTFDZCPUNFHDA-DUIQUNKZSA-N
MW781.10 g/mol
LogP9.84
Rot. Bonds16

About [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane

[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 164668927) has the molecular formula C49H52O5SSi and a molecular weight of 781.10 g/mol. Its IUPAC name is [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane
PubChem CID164668927
Molecular FormulaC49H52O5SSi
Molecular Weight781.10 g/mol
Exact Mass780.33
IUPAC Name[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](O[C@@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H52O5SSi/c1-49(2,3)56(42-30-18-8-19-31-42,43-32-20-9-21-33-43)54-45-44(37-50-34-38-22-10-4-11-23-38)53-48(55-41-28-16-7-17-29-41)47(52-36-40-26-14-6-15-27-40)46(45)51-35-39-24-12-5-13-25-39/h4-33,44-48H,34-37H2,1-3H3/t44?,45-,46?,47?,48+/m1/s1
InChIKeyOUTFDZCPUNFHDA-DUIQUNKZSA-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 [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane (CID 164668927) is [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](O[C@@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane?
The InChIKey is OUTFDZCPUNFHDA-DUIQUNKZSA-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)54-45-44(37-50-34-38-22-10-4-11-23-38)53-48(55-41-28-16-7-17-29-41)47(52-36-40-26-14-6-15-27-40)46(45)51-35-39-24-12-5-13-25-39/h4-33,44-48H,34-37H2,1-3H3/t44?,45-,46?,47?,48+/m1/s1.
What are the key properties of [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane?
[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane 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 [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 164668927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).