(2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol

C23H23F7O6 — CID 138495514

IUPAC(2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F7O6/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)35-21-20(19(33)18(32)17(9-31)36-21)34-10-12-2-4-16(24)5-3-12/h2-8,11,17-21,31-33H,9-10H2,1H3/t11-,17-,18+,19+,20-,21+/m1/s1
InChIKeyRITOINUTGUCQPS-BMFSAJMZSA-N
MW528.42 g/mol
LogP3.97
Rot. Bonds7

About (2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 138495514) has the molecular formula C23H23F7O6 and a molecular weight of 528.42 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID138495514
Molecular FormulaC23H23F7O6
Molecular Weight528.42 g/mol
Exact Mass528.14
IUPAC Name(2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F7O6/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)35-21-20(19(33)18(32)17(9-31)36-21)34-10-12-2-4-16(24)5-3-12/h2-8,11,17-21,31-33H,9-10H2,1H3/t11-,17-,18+,19+,20-,21+/m1/s1
InChIKeyRITOINUTGUCQPS-BMFSAJMZSA-N
XLogP3.97
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.42
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol (CID 138495514) is (2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol is C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is RITOINUTGUCQPS-BMFSAJMZSA-N. The full InChI is InChI=1S/C23H23F7O6/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)35-21-20(19(33)18(32)17(9-31)36-21)34-10-12-2-4-16(24)5-3-12/h2-8,11,17-21,31-33H,9-10H2,1H3/t11-,17-,18+,19+,20-,21+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 528.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 138495514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).