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

C21H20ClF5O6 — CID 56962951

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(C(F)(F)c3ccc(OCC(F)(F)F)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20ClF5O6/c22-14-6-1-10(19-18(31)17(30)16(29)15(8-28)33-19)7-13(14)21(26,27)11-2-4-12(5-3-11)32-9-20(23,24)25/h1-7,15-19,28-31H,8-9H2/t15-,16-,17+,18-,19+/m1/s1
InChIKeyKOQDPGNBQUOBQW-FQBWVUSXSA-N
MW498.83 g/mol
LogP2.94
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56962951) has the molecular formula C21H20ClF5O6 and a molecular weight of 498.83 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56962951
Molecular FormulaC21H20ClF5O6
Molecular Weight498.83 g/mol
Exact Mass498.09
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(C(F)(F)c3ccc(OCC(F)(F)F)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H20ClF5O6/c22-14-6-1-10(19-18(31)17(30)16(29)15(8-28)33-19)7-13(14)21(26,27)11-2-4-12(5-3-11)32-9-20(23,24)25/h1-7,15-19,28-31H,8-9H2/t15-,16-,17+,18-,19+/m1/s1
InChIKeyKOQDPGNBQUOBQW-FQBWVUSXSA-N
XLogP2.94
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.83
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)-difluoromethyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
CID 162575280
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-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66583023
2-[4-chloro-3-[dihydroxy-[4-(1-hydroxycyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91009763
(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
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol
CID 122492098
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid)
CID 46182242
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
2-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72671973
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56962951) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[difluoro-[4-(2,2,2-trifluoroethoxy)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-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(C(F)(F)c3ccc(OCC(F)(F)F)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KOQDPGNBQUOBQW-FQBWVUSXSA-N. The full InChI is InChI=1S/C21H20ClF5O6/c22-14-6-1-10(19-18(31)17(30)16(29)15(8-28)33-19)7-13(14)21(26,27)11-2-4-12(5-3-11)32-9-20(23,24)25/h1-7,15-19,28-31H,8-9H2/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 498.83 g/mol, XLogP of 2.94, 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-[difluoro-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56962951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).