(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

C21H23ClF2O5 — CID 45107701

IUPAC(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
SMILES[2H]C([2H])([2H])C([2H])([2H])c1c(F)cc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F
InChIInChI=1S/C21H23ClF2O5/c1-2-13-15(23)6-10(7-16(13)24)5-12-8-11(3-4-14(12)22)21-20(28)19(27)18(26)17(9-25)29-21/h3-4,6-8,17-21,25-28H,2,5,9H2,1H3/t17-,18-,19+,20-,21+/m1/s1/i1D3,2D2
InChIKeyPVJZSBGPDWCTBG-CAXKFZQOSA-N
MW433.89 g/mol
LogP2.29
Rot. Bonds6

About (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

(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 (PubChem CID 45107701) has the molecular formula C21H23ClF2O5 and a molecular weight of 433.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45107701
Molecular FormulaC21H23ClF2O5
Molecular Weight433.89 g/mol
Exact Mass433.15
IUPAC Name(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
SMILES[2H]C([2H])([2H])C([2H])([2H])c1c(F)cc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F
InChIInChI=1S/C21H23ClF2O5/c1-2-13-15(23)6-10(7-16(13)24)5-12-8-11(3-4-14(12)22)21-20(28)19(27)18(26)17(9-25)29-21/h3-4,6-8,17-21,25-28H,2,5,9H2,1H3/t17-,18-,19+,20-,21+/m1/s1/i1D3,2D2
InChIKeyPVJZSBGPDWCTBG-CAXKFZQOSA-N
XLogP2.29
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(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
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
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123268965
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89261051
2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089441
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70897602
(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
(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;pentan-3-ol
CID 158595051

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])C([2H])([2H])c1c(F)cc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F.
What is the InChIKey of (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?
The InChIKey is PVJZSBGPDWCTBG-CAXKFZQOSA-N. The full InChI is InChI=1S/C21H23ClF2O5/c1-2-13-15(23)6-10(7-16(13)24)5-12-8-11(3-4-14(12)22)21-20(28)19(27)18(26)17(9-25)29-21/h3-4,6-8,17-21,25-28H,2,5,9H2,1H3/t17-,18-,19+,20-,21+/m1/s1/i1D3,2D2.
What are the key properties of (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?
(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 has a molecular weight of 433.89 g/mol, XLogP of 2.29, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 45107701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).