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

C26H38O5SSi — CID 25137433

IUPAC[(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol
SMILESCOc1ccc(CO[C@@H]2[C@@H](CO)O[C@@H](Sc3ccccc3)C[C@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H38O5SSi/c1-26(2,3)33(5,6)31-22-16-24(32-21-10-8-7-9-11-21)30-23(17-27)25(22)29-18-19-12-14-20(28-4)15-13-19/h7-15,22-25,27H,16-18H2,1-6H3/t22-,23-,24+,25+/m1/s1
InChIKeyKRUKKKOISPDLRM-NGSHPTGOSA-N
MW490.74 g/mol
LogP5.87
Rot. Bonds9

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

[(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol (PubChem CID 25137433) has the molecular formula C26H38O5SSi and a molecular weight of 490.74 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol
PubChem CID25137433
Molecular FormulaC26H38O5SSi
Molecular Weight490.74 g/mol
Exact Mass490.22
IUPAC Name[(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol
SMILESCOc1ccc(CO[C@@H]2[C@@H](CO)O[C@@H](Sc3ccccc3)C[C@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H38O5SSi/c1-26(2,3)33(5,6)31-22-16-24(32-21-10-8-7-9-11-21)30-23(17-27)25(22)29-18-19-12-14-20(28-4)15-13-19/h7-15,22-25,27H,16-18H2,1-6H3/t22-,23-,24+,25+/m1/s1
InChIKeyKRUKKKOISPDLRM-NGSHPTGOSA-N
XLogP5.87
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 55.87
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

(2S,3R,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-6-phenylsulfanyloxan-4-ol
CID 11225595
tert-butyl-dimethyl-[(2R,3R,4S,6S)-2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxysilane
CID 73292656
[(2R,3S,4R,6S)-6-methoxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methanol
CID 56965248
tert-butyl-[(4R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-dimethylsilane
CID 135022444
[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 171773771
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
[(2R,3R,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11365130
(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-ol
CID 11061674
[(2R,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 101128901
[(2R,3R,4S,5R,6R)-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 101103346
[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-2-yl]methanol
CID 101181245
(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one
CID 10876392

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol?
The IUPAC name of [(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol (CID 25137433) is [(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol is COc1ccc(CO[C@@H]2[C@@H](CO)O[C@@H](Sc3ccccc3)C[C@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol?
The InChIKey is KRUKKKOISPDLRM-NGSHPTGOSA-N. The full InChI is InChI=1S/C26H38O5SSi/c1-26(2,3)33(5,6)31-22-16-24(32-21-10-8-7-9-11-21)30-23(17-27)25(22)29-18-19-12-14-20(28-4)15-13-19/h7-15,22-25,27H,16-18H2,1-6H3/t22-,23-,24+,25+/m1/s1.
What are the key properties of [(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol?
[(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol has a molecular weight of 490.74 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol is sourced from PubChem (CID 25137433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).