[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate

C34H40O8SSi — CID 44607200

IUPAC[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](Sc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C34H40O8SSi/c1-23(35)39-30-29(22-38-44(34(4,5)6,27-18-12-8-13-19-27)28-20-14-9-15-21-28)42-33(43-26-16-10-7-11-17-26)32(41-25(3)37)31(30)40-24(2)36/h7-21,29-33H,22H2,1-6H3/t29-,30+,31+,32+,33-/m1/s1
InChIKeyUGUUAPHBAOQBEJ-ISBPOBPSSA-N
MW636.84 g/mol
LogP4.88
Rot. Bonds10

About [(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate

[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 44607200) has the molecular formula C34H40O8SSi and a molecular weight of 636.84 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID44607200
Molecular FormulaC34H40O8SSi
Molecular Weight636.84 g/mol
Exact Mass636.22
IUPAC Name[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](Sc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C34H40O8SSi/c1-23(35)39-30-29(22-38-44(34(4,5)6,27-18-12-8-13-19-27)28-20-14-9-15-21-28)42-33(43-26-16-10-7-11-17-26)32(41-25(3)37)31(30)40-24(2)36/h7-21,29-33H,22H2,1-6H3/t29-,30+,31+,32+,33-/m1/s1
InChIKeyUGUUAPHBAOQBEJ-ISBPOBPSSA-N
XLogP4.88
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.84
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 91077201
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid
CID 102156788
[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11664564
[(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 56651509
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol
CID 134876225
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate (CID 44607200) is [(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](Sc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is UGUUAPHBAOQBEJ-ISBPOBPSSA-N. The full InChI is InChI=1S/C34H40O8SSi/c1-23(35)39-30-29(22-38-44(34(4,5)6,27-18-12-8-13-19-27)28-20-14-9-15-21-28)42-33(43-26-16-10-7-11-17-26)32(41-25(3)37)31(30)40-24(2)36/h7-21,29-33H,22H2,1-6H3/t29-,30+,31+,32+,33-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate?
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 636.84 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 44607200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).