(2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol

C22H25F3O4 — CID 159308138

IUPAC(2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol
SMILESCCC(F)(F)c1ccc(O[C@@H]2O[C@@H](C)[C@H](C)[C@@H](O)[C@H]2O)cc1-c1cccc(F)c1
InChIInChI=1S/C22H25F3O4/c1-4-22(24,25)18-9-8-16(11-17(18)14-6-5-7-15(23)10-14)29-21-20(27)19(26)12(2)13(3)28-21/h5-13,19-21,26-27H,4H2,1-3H3/t12-,13-,19+,20+,21-/m0/s1
InChIKeyKNVHRWPVTOJHKV-AQJGMREQSA-N
MW410.43 g/mol
LogP4.48
Rot. Bonds5

About (2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol

(2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol (PubChem CID 159308138) has the molecular formula C22H25F3O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol
PubChem CID159308138
Molecular FormulaC22H25F3O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name(2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol
SMILESCCC(F)(F)c1ccc(O[C@@H]2O[C@@H](C)[C@H](C)[C@@H](O)[C@H]2O)cc1-c1cccc(F)c1
InChIInChI=1S/C22H25F3O4/c1-4-22(24,25)18-9-8-16(11-17(18)14-6-5-7-15(23)10-14)29-21-20(27)19(26)12(2)13(3)28-21/h5-13,19-21,26-27H,4H2,1-3H3/t12-,13-,19+,20+,21-/m0/s1
InChIKeyKNVHRWPVTOJHKV-AQJGMREQSA-N
XLogP4.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide
CID 159365092
(2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol
CID 161166473
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate
CID 162613774
[(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate
CID 162613772
(3R,4R,6S)-6-[2-(3-fluorophenyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 160775249
CID 157243310
CID 157243310
3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide
CID 153365133
N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 170405856
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365052
(2R,3S,4S,5R,6S)-2-methyl-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 70423930
[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
CID 163513640
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol (CID 159308138) is (2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol is CCC(F)(F)c1ccc(O[C@@H]2O[C@@H](C)[C@H](C)[C@@H](O)[C@H]2O)cc1-c1cccc(F)c1.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol?
The InChIKey is KNVHRWPVTOJHKV-AQJGMREQSA-N. The full InChI is InChI=1S/C22H25F3O4/c1-4-22(24,25)18-9-8-16(11-17(18)14-6-5-7-15(23)10-14)29-21-20(27)19(26)12(2)13(3)28-21/h5-13,19-21,26-27H,4H2,1-3H3/t12-,13-,19+,20+,21-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol?
(2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol has a molecular weight of 410.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol is sourced from PubChem (CID 159308138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).