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

C19H19ClF2O6 — CID 45107745

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]C([2H])(c1cc(F)c(O)c(F)c1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIInChI=1S/C19H19ClF2O6/c20-11-2-1-9(19-18(27)17(26)16(25)14(7-23)28-19)6-10(11)3-8-4-12(21)15(24)13(22)5-8/h1-2,4-6,14,16-19,23-27H,3,7H2/t14-,16-,17+,18-,19+/m1/s1/i3D2
InChIKeyOOPIEJMTDKEBGJ-VMLJIXEKSA-N
MW418.82 g/mol
LogP1.43
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 45107745) has the molecular formula C19H19ClF2O6 and a molecular weight of 418.82 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID45107745
Molecular FormulaC19H19ClF2O6
Molecular Weight418.82 g/mol
Exact Mass418.10
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]C([2H])(c1cc(F)c(O)c(F)c1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIInChI=1S/C19H19ClF2O6/c20-11-2-1-9(19-18(27)17(26)16(25)14(7-23)28-19)6-10(11)3-8-4-12(21)15(24)13(22)5-8/h1-2,4-6,14,16-19,23-27H,3,7H2/t14-,16-,17+,18-,19+/m1/s1/i3D2
InChIKeyOOPIEJMTDKEBGJ-VMLJIXEKSA-N
XLogP1.43
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[3,5-difluoro-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45107701
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70828012
(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-[[3-fluoro-4-[(6-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118461929
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123268965
(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-[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)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178469
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11697415

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (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) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is [2H]C([2H])(c1cc(F)c(O)c(F)c1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OOPIEJMTDKEBGJ-VMLJIXEKSA-N. The full InChI is InChI=1S/C19H19ClF2O6/c20-11-2-1-9(19-18(27)17(26)16(25)14(7-23)28-19)6-10(11)3-8-4-12(21)15(24)13(22)5-8/h1-2,4-6,14,16-19,23-27H,3,7H2/t14-,16-,17+,18-,19+/m1/s1/i3D2.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 418.82 g/mol, XLogP of 1.43, 4 rotatable bonds, 5 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-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 45107745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).