[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate

C35H42O8SSi — CID 11061298

IUPAC[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate
SMILESCCS[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H42O8SSi/c1-7-44-34-30(43-33(38)26-21-15-10-16-22-26)29(42-32(37)25-19-13-9-14-20-25)28(41-31(36)24-17-11-8-12-18-24)27(40-34)23-39-45(5,6)35(2,3)4/h8-22,27-30,34H,7,23H2,1-6H3/t27-,28-,29+,30-,34+/m1/s1
InChIKeyMQLHROHXQBXRNF-PXJJNHDGSA-N
MW650.87 g/mol
LogP7.16
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate (PubChem CID 11061298) has the molecular formula C35H42O8SSi and a molecular weight of 650.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate
PubChem CID11061298
Molecular FormulaC35H42O8SSi
Molecular Weight650.87 g/mol
Exact Mass650.24
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate
SMILESCCS[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H42O8SSi/c1-7-44-34-30(43-33(38)26-21-15-10-16-22-26)29(42-32(37)25-19-13-9-14-20-25)28(41-31(36)24-17-11-8-12-18-24)27(40-34)23-39-45(5,6)35(2,3)4/h8-22,27-30,34H,7,23H2,1-6H3/t27-,28-,29+,30-,34+/m1/s1
InChIKeyMQLHROHXQBXRNF-PXJJNHDGSA-N
XLogP7.16
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 57.16
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

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Bis-[3-O-(4-methylbenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25179327
Bis-(3-O-benzoyl-beta-D-galactopyranosyl)sulfane
CID 25179521
[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 44523385
[(2R,3R,4R,5R,6S)-3-acetylsulfanyl-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137638322
[(2R,3S,4R,5R,6S)-3-acetylsulfanyl-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137658190
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
Ethyl 2,6-DI-O-benzoyl-1-thio-beta-D-galactopyranoside
CID 72980579
beta-D-Galactopyranoside, ethyl 1-thio-, 2,4,6-tribenzoate
CID 74889654
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
[(2R)-2-acetyloxy-2-[(2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate
CID 177657200
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(a1-3)[Bz(-2)][Bz(-6)]Gal4Ac(b)-SEt
CID 10581836

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate (CID 11061298) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate is CCS[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate?
The InChIKey is MQLHROHXQBXRNF-PXJJNHDGSA-N. The full InChI is InChI=1S/C35H42O8SSi/c1-7-44-34-30(43-33(38)26-21-15-10-16-22-26)29(42-32(37)25-19-13-9-14-20-25)28(41-31(36)24-17-11-8-12-18-24)27(40-34)23-39-45(5,6)35(2,3)4/h8-22,27-30,34H,7,23H2,1-6H3/t27-,28-,29+,30-,34+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate?
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate has a molecular weight of 650.87 g/mol, XLogP of 7.16, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 11061298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).