(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one

C46H52O7SSi — CID 100968232

IUPAC(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one
SMILESCOc1cc(CO[C@H]2[C@H](Sc3ccccc3)O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)[C@@H]2O[Si](C)(C)C(C)(C)C)cc(OC)c1
InChIInChI=1S/C46H52O7SSi/c1-45(2,3)55(6,7)53-42-41(47)40(32-51-46(34-20-12-8-13-21-34,35-22-14-9-15-23-35)36-24-16-10-17-25-36)52-44(54-39-26-18-11-19-27-39)43(42)50-31-33-28-37(48-4)30-38(29-33)49-5/h8-30,40,42-44H,31-32H2,1-7H3/t40-,42+,43-,44+/m1/s1
InChIKeyXTNZZNDEOICTKD-HPSXNYODSA-N
MW777.07 g/mol
LogP10.07
Rot. Bonds15

About (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one

(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one (PubChem CID 100968232) has the molecular formula C46H52O7SSi and a molecular weight of 777.07 g/mol. Its IUPAC name is (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one.

Molecular Properties

Compound Name(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one
PubChem CID100968232
Molecular FormulaC46H52O7SSi
Molecular Weight777.07 g/mol
Exact Mass776.32
IUPAC Name(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one
SMILESCOc1cc(CO[C@H]2[C@H](Sc3ccccc3)O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)[C@@H]2O[Si](C)(C)C(C)(C)C)cc(OC)c1
InChIInChI=1S/C46H52O7SSi/c1-45(2,3)55(6,7)53-42-41(47)40(32-51-46(34-20-12-8-13-21-34,35-22-14-9-15-23-35)36-24-16-10-17-25-36)52-44(54-39-26-18-11-19-27-39)43(42)50-31-33-28-37(48-4)30-38(29-33)49-5/h8-30,40,42-44H,31-32H2,1-7H3/t40-,42+,43-,44+/m1/s1
InChIKeyXTNZZNDEOICTKD-HPSXNYODSA-N
XLogP10.07
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.07
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one
CID 10876392
(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
(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-[(1S,2S,3R)-2-phenylmethoxy-3-(trityloxymethyl)cyclopentyl]oxysilane
CID 25150053
(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolane-2,4-diol
CID 69329004
(2S,4S,5S)-2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxane
CID 153310906
(2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one
CID 11292012
[(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol
CID 25137433
2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol
CID 102338745
[(2S,5R)-2-[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 164668705
(2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 132933787
[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate
CID 100979557

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one?
The IUPAC name of (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one (CID 100968232) is (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one.
What is the SMILES notation for (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one?
The canonical SMILES for (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one is COc1cc(CO[C@H]2[C@H](Sc3ccccc3)O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)[C@@H]2O[Si](C)(C)C(C)(C)C)cc(OC)c1.
What is the InChIKey of (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one?
The InChIKey is XTNZZNDEOICTKD-HPSXNYODSA-N. The full InChI is InChI=1S/C46H52O7SSi/c1-45(2,3)55(6,7)53-42-41(47)40(32-51-46(34-20-12-8-13-21-34,35-22-14-9-15-23-35)36-24-16-10-17-25-36)52-44(54-39-26-18-11-19-27-39)43(42)50-31-33-28-37(48-4)30-38(29-33)49-5/h8-30,40,42-44H,31-32H2,1-7H3/t40-,42+,43-,44+/m1/s1.
What are the key properties of (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one?
(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one has a molecular weight of 777.07 g/mol, XLogP of 10.07, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3,5-dimethoxyphenyl)methoxy]-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-one is sourced from PubChem (CID 100968232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).