(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol

C33H44O5SSi — CID 11433186

IUPAC(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
SMILESCc1ccc(S[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)cc1
InChIInChI=1S/C33H44O5SSi/c1-24-17-19-27(20-18-24)39-32-29(34)31(38-40(5,6)33(2,3)4)30(36-22-26-15-11-8-12-16-26)28(37-32)23-35-21-25-13-9-7-10-14-25/h7-20,28-32,34H,21-23H2,1-6H3/t28-,29+,30-,31-,32-/m1/s1
InChIKeyBUOXDGYITHZFQK-MTJHJEBASA-N
MW580.86 g/mol
LogP7.37
Rot. Bonds11

About (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol

(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 11433186) has the molecular formula C33H44O5SSi and a molecular weight of 580.86 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
PubChem CID11433186
Molecular FormulaC33H44O5SSi
Molecular Weight580.86 g/mol
Exact Mass580.27
IUPAC Name(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
SMILESCc1ccc(S[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)cc1
InChIInChI=1S/C33H44O5SSi/c1-24-17-19-27(20-18-24)39-32-29(34)31(38-40(5,6)33(2,3)4)30(36-22-26-15-11-8-12-16-26)28(37-32)23-35-21-25-13-9-7-10-14-25/h7-20,28-32,34H,21-23H2,1-6H3/t28-,29+,30-,31-,32-/m1/s1
InChIKeyBUOXDGYITHZFQK-MTJHJEBASA-N
XLogP7.37
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.86
LogP ≤ 57.37
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
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(p-tolylthio)phenyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 9928933
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
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
[(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
Phenyl 2,3,4-tri-O-benzyl-1-thio-beta-D-glucopyranoside
CID 10929617
(2R,3S,4S,5R,6S)-3,4,5-tris(Benzyloxy)-2-((benzyloxy)methyl)-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11050551

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol (CID 11433186) is (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol is Cc1ccc(S[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is BUOXDGYITHZFQK-MTJHJEBASA-N. The full InChI is InChI=1S/C33H44O5SSi/c1-24-17-19-27(20-18-24)39-32-29(34)31(38-40(5,6)33(2,3)4)30(36-22-26-15-11-8-12-16-26)28(37-32)23-35-21-25-13-9-7-10-14-25/h7-20,28-32,34H,21-23H2,1-6H3/t28-,29+,30-,31-,32-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol?
(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 580.86 g/mol, XLogP of 7.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 11433186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).