(2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol

C26H28O5S — CID 91354524

IUPAC(2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Sc2ccccc2)[C@](O)(Cc2ccccc2)[C@](O)(Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C26H28O5S/c27-18-22-23(28)25(29,16-19-10-4-1-5-11-19)26(30,17-20-12-6-2-7-13-20)24(31-22)32-21-14-8-3-9-15-21/h1-15,22-24,27-30H,16-18H2/t22-,23-,24+,25+,26-/m1/s1
InChIKeyCPROVTDPBXAINF-PUHDZGQXSA-N
MW452.57 g/mol
LogP2.80
Rot. Bonds7

About (2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol

(2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol (PubChem CID 91354524) has the molecular formula C26H28O5S and a molecular weight of 452.57 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol
PubChem CID91354524
Molecular FormulaC26H28O5S
Molecular Weight452.57 g/mol
Exact Mass452.17
IUPAC Name(2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Sc2ccccc2)[C@](O)(Cc2ccccc2)[C@](O)(Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C26H28O5S/c27-18-22-23(28)25(29,16-19-10-4-1-5-11-19)26(30,17-20-12-6-2-7-13-20)24(31-22)32-21-14-8-3-9-15-21/h1-15,22-24,27-30H,16-18H2/t22-,23-,24+,25+,26-/m1/s1
InChIKeyCPROVTDPBXAINF-PUHDZGQXSA-N
XLogP2.80
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol with MolForge

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Related Compounds

Naphthalen-2-Yl 1-Thio-Beta-D-Galactopyranoside
CID 60210945
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CID 172442532
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]ethenyl]phenyl]sulfanyloxane-3,4,5-triol
CID 172455419
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)sulfanyloxane-3,4,5-triol
CID 172461518
(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
Phenyl 3,4,6-tris-O-(phenylmethyl)-1-thio-beta-D-galactopyranoside
CID 11145987
[3,4,5-Tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 14260530
Phenyl 2,3,6-tri-O-benzyl-b-D-thioglucopyranoside
CID 23115737
[(3R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 134940285
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 70476316

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol (CID 91354524) is (2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol is OC[C@H]1O[C@@H](Sc2ccccc2)[C@](O)(Cc2ccccc2)[C@](O)(Cc2ccccc2)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol?
The InChIKey is CPROVTDPBXAINF-PUHDZGQXSA-N. The full InChI is InChI=1S/C26H28O5S/c27-18-22-23(28)25(29,16-19-10-4-1-5-11-19)26(30,17-20-12-6-2-7-13-20)24(31-22)32-21-14-8-3-9-15-21/h1-15,22-24,27-30H,16-18H2/t22-,23-,24+,25+,26-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol?
(2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol has a molecular weight of 452.57 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 91354524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).