(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol

C20H23ClO6 — CID 45101346

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]C([2H])([2H])Oc1ccc(C([2H])([2H])c2cc([C@]3([2H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C20H23ClO6/c1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(23)16(10-22)27-20/h2-7,9,16-20,22-25H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1/i1D3,8D2,20D
InChIKeyUEHTWMMZNLKDPS-BJVBGFNOSA-N
MW400.89 g/mol
LogP1.45
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 45101346) has the molecular formula C20H23ClO6 and a molecular weight of 400.89 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID45101346
Molecular FormulaC20H23ClO6
Molecular Weight400.89 g/mol
Exact Mass400.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]C([2H])([2H])Oc1ccc(C([2H])([2H])c2cc([C@]3([2H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C20H23ClO6/c1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(23)16(10-22)27-20/h2-7,9,16-20,22-25H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1/i1D3,8D2,20D
InChIKeyUEHTWMMZNLKDPS-BJVBGFNOSA-N
XLogP1.45
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101269
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45107745
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid
CID 159118578
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-methoxybenzenecarboximidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89304864
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxybutoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927485
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(3R,4R,5S,6R)-2-[3-[[4-(3-bicyclo[3.1.0]hexanyloxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71498872
(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158647949
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2S)-2-methoxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71206755
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol (CID 45101346) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol is [2H]C([2H])([2H])Oc1ccc(C([2H])([2H])c2cc([C@]3([2H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UEHTWMMZNLKDPS-BJVBGFNOSA-N. The full InChI is InChI=1S/C20H23ClO6/c1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(23)16(10-22)27-20/h2-7,9,16-20,22-25H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1/i1D3,8D2,20D.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 400.89 g/mol, XLogP of 1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 45101346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).