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

C39H48O5SSi — CID 164668926

IUPAC[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C39H48O5SSi/c1-39(2,3)46(4,5)44-35-34(29-40-26-30-18-10-6-11-19-30)43-38(45-33-24-16-9-17-25-33)37(42-28-32-22-14-8-15-23-32)36(35)41-27-31-20-12-7-13-21-31/h6-25,34-38H,26-29H2,1-5H3/t34?,35-,36?,37?,38+/m1/s1
InChIKeyIQGKSUFBGQOEGW-VMVHSSKUSA-N
MW656.96 g/mol
LogP9.28
Rot. Bonds14

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

[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 164668926) has the molecular formula C39H48O5SSi and a molecular weight of 656.96 g/mol. Its IUPAC name is [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID164668926
Molecular FormulaC39H48O5SSi
Molecular Weight656.96 g/mol
Exact Mass656.30
IUPAC Name[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C39H48O5SSi/c1-39(2,3)46(4,5)44-35-34(29-40-26-30-18-10-6-11-19-30)43-38(45-33-24-16-9-17-25-33)37(42-28-32-22-14-8-15-23-32)36(35)41-27-31-20-12-7-13-21-31/h6-25,34-38H,26-29H2,1-5H3/t34?,35-,36?,37?,38+/m1/s1
InChIKeyIQGKSUFBGQOEGW-VMVHSSKUSA-N
XLogP9.28
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.96
LogP ≤ 59.28
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-dimethylsilane?
The IUPAC name of [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane (CID 164668926) is [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is IQGKSUFBGQOEGW-VMVHSSKUSA-N. The full InChI is InChI=1S/C39H48O5SSi/c1-39(2,3)46(4,5)44-35-34(29-40-26-30-18-10-6-11-19-30)43-38(45-33-24-16-9-17-25-33)37(42-28-32-22-14-8-15-23-32)36(35)41-27-31-20-12-7-13-21-31/h6-25,34-38H,26-29H2,1-5H3/t34?,35-,36?,37?,38+/m1/s1.
What are the key properties of [(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane?
[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 656.96 g/mol, XLogP of 9.28, 14 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-dimethylsilane is sourced from PubChem (CID 164668926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).