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

C42H46O5SSi — CID 10628417

IUPAC[(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
SMILESCC(C)(C)[Si](O[C@@H]1[C@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@H](CO)[C@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H46O5SSi/c1-42(2,3)49(35-25-15-7-16-26-35,36-27-17-8-18-28-36)47-39-38(44-30-32-19-9-4-10-20-32)37(29-43)46-41(48-34-23-13-6-14-24-34)40(39)45-31-33-21-11-5-12-22-33/h4-28,37-41,43H,29-31H2,1-3H3/t37-,38-,39+,40+,41-/m1/s1
InChIKeyCSFUWMLKFKMAHK-NEJZJLHVSA-N
MW690.98 g/mol
LogP7.61
Rot. Bonds13

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

[(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol (PubChem CID 10628417) has the molecular formula C42H46O5SSi and a molecular weight of 690.98 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
PubChem CID10628417
Molecular FormulaC42H46O5SSi
Molecular Weight690.98 g/mol
Exact Mass690.28
IUPAC Name[(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
SMILESCC(C)(C)[Si](O[C@@H]1[C@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@H](CO)[C@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H46O5SSi/c1-42(2,3)49(35-25-15-7-16-26-35,36-27-17-8-18-28-36)47-39-38(44-30-32-19-9-4-10-20-32)37(29-43)46-41(48-34-23-13-6-14-24-34)40(39)45-31-33-21-11-5-12-22-33/h4-28,37-41,43H,29-31H2,1-3H3/t37-,38-,39+,40+,41-/m1/s1
InChIKeyCSFUWMLKFKMAHK-NEJZJLHVSA-N
XLogP7.61
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.98
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159
(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 66728357
D-ribo-Hexose, 3-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-5-C-methyl-2-O-methyl-4-O-(phenylmethyl)-, cyclic 1,2-ethanediyl dithioacetal
CID 165366570
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane
CID 134936710
Ethyl 2,3,4,6-tetra-O-benzyl-beta-D-thiogalactopyranoside
CID 563132
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 6610885
(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-ol
CID 10528669

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
The IUPAC name of [(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol (CID 10628417) is [(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol is CC(C)(C)[Si](O[C@@H]1[C@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@H](CO)[C@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
The InChIKey is CSFUWMLKFKMAHK-NEJZJLHVSA-N. The full InChI is InChI=1S/C42H46O5SSi/c1-42(2,3)49(35-25-15-7-16-26-35,36-27-17-8-18-28-36)47-39-38(44-30-32-19-9-4-10-20-32)37(29-43)46-41(48-34-23-13-6-14-24-34)40(39)45-31-33-21-11-5-12-22-33/h4-28,37-41,43H,29-31H2,1-3H3/t37-,38-,39+,40+,41-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
[(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol has a molecular weight of 690.98 g/mol, XLogP of 7.61, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol is sourced from PubChem (CID 10628417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).