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

C32H42O5SSi — CID 101128908

IUPAC[(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](Sc2ccccc2)O[C@@H]1CO
InChIInChI=1S/C32H42O5SSi/c1-32(2,3)39(4,5)37-28-27(21-33)36-31(38-26-19-13-8-14-20-26)30(35-23-25-17-11-7-12-18-25)29(28)34-22-24-15-9-6-10-16-24/h6-20,27-31,33H,21-23H2,1-5H3/t27-,28-,29+,30-,31+/m1/s1
InChIKeyQNCOWZQZHYZZFU-SAEUYMBFSA-N
MW566.84 g/mol
LogP7.06
Rot. Bonds11

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

[(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol (PubChem CID 101128908) has the molecular formula C32H42O5SSi and a molecular weight of 566.84 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
PubChem CID101128908
Molecular FormulaC32H42O5SSi
Molecular Weight566.84 g/mol
Exact Mass566.25
IUPAC Name[(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](Sc2ccccc2)O[C@@H]1CO
InChIInChI=1S/C32H42O5SSi/c1-32(2,3)39(4,5)37-28-27(21-33)36-31(38-26-19-13-8-14-20-26)30(35-23-25-17-11-7-12-18-25)29(28)34-22-24-15-9-6-10-16-24/h6-20,27-31,33H,21-23H2,1-5H3/t27-,28-,29+,30-,31+/m1/s1
InChIKeyQNCOWZQZHYZZFU-SAEUYMBFSA-N
XLogP7.06
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.84
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
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
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
(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol
CID 134927398
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
(2R,3R,4S,5R,6S)-4,5-Bis(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886062
(2S,3R,4R,5R,6R)-4,5-Bis(benzyloxy)-6-((benzyloxy)methyl)-2-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886063

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
The IUPAC name of [(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol (CID 101128908) is [(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](Sc2ccccc2)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
The InChIKey is QNCOWZQZHYZZFU-SAEUYMBFSA-N. The full InChI is InChI=1S/C32H42O5SSi/c1-32(2,3)39(4,5)37-28-27(21-33)36-31(38-26-19-13-8-14-20-26)30(35-23-25-17-11-7-12-18-25)29(28)34-22-24-15-9-6-10-16-24/h6-20,27-31,33H,21-23H2,1-5H3/t27-,28-,29+,30-,31+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol?
[(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol has a molecular weight of 566.84 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol is sourced from PubChem (CID 101128908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).