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

C22H21F7O5 — CID 134406948

IUPAC(3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol
SMILESC[C@@H](O[C@H]1OC[C@H](O)[C@H](O)C1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F7O5/c1-11(13-6-14(21(24,25)26)8-15(7-13)22(27,28)29)34-20-19(18(31)17(30)10-33-20)32-9-12-2-4-16(23)5-3-12/h2-8,11,17-20,30-31H,9-10H2,1H3/t11-,17+,18+,19?,20-/m1/s1
InChIKeyZTUNFLBIIFQDKG-QGWXLVOKSA-N
MW498.39 g/mol
LogP4.60
Rot. Bonds6

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

(3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol (PubChem CID 134406948) has the molecular formula C22H21F7O5 and a molecular weight of 498.39 g/mol. Its IUPAC name is (3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol
PubChem CID134406948
Molecular FormulaC22H21F7O5
Molecular Weight498.39 g/mol
Exact Mass498.13
IUPAC Name(3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol
SMILESC[C@@H](O[C@H]1OC[C@H](O)[C@H](O)C1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F7O5/c1-11(13-6-14(21(24,25)26)8-15(7-13)22(27,28)29)34-20-19(18(31)17(30)10-33-20)32-9-12-2-4-16(23)5-3-12/h2-8,11,17-20,30-31H,9-10H2,1H3/t11-,17+,18+,19?,20-/m1/s1
InChIKeyZTUNFLBIIFQDKG-QGWXLVOKSA-N
XLogP4.60
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol?
The IUPAC name of (3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol (CID 134406948) is (3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol.
What is the SMILES notation for (3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol?
The canonical SMILES for (3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol is C[C@@H](O[C@H]1OC[C@H](O)[C@H](O)C1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol?
The InChIKey is ZTUNFLBIIFQDKG-QGWXLVOKSA-N. The full InChI is InChI=1S/C22H21F7O5/c1-11(13-6-14(21(24,25)26)8-15(7-13)22(27,28)29)34-20-19(18(31)17(30)10-33-20)32-9-12-2-4-16(23)5-3-12/h2-8,11,17-20,30-31H,9-10H2,1H3/t11-,17+,18+,19?,20-/m1/s1.
What are the key properties of (3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol?
(3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol has a molecular weight of 498.39 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol is sourced from PubChem (CID 134406948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).