5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol

C21H21F5O6 — CID 70986881

IUPAC5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol
SMILESCOc1ccc(Cc2cc(C3OC(CO)C(F)(F)C(O)C3O)ccc2OC(F)(F)F)cc1
InChIInChI=1S/C21H21F5O6/c1-30-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)32-21(24,25)26)18-17(28)19(29)20(22,23)16(10-27)31-18/h2-7,9,16-19,27-29H,8,10H2,1H3
InChIKeyJKPGLMAPUIZBPE-UHFFFAOYSA-N
MW464.38 g/mol
LogP2.97
Rot. Bonds6

About 5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol

5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol (PubChem CID 70986881) has the molecular formula C21H21F5O6 and a molecular weight of 464.38 g/mol. Its IUPAC name is 5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol.

Molecular Properties

Compound Name5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol
PubChem CID70986881
Molecular FormulaC21H21F5O6
Molecular Weight464.38 g/mol
Exact Mass464.13
IUPAC Name5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol
SMILESCOc1ccc(Cc2cc(C3OC(CO)C(F)(F)C(O)C3O)ccc2OC(F)(F)F)cc1
InChIInChI=1S/C21H21F5O6/c1-30-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)32-21(24,25)26)18-17(28)19(29)20(22,23)16(10-27)31-18/h2-7,9,16-19,27-29H,8,10H2,1H3
InChIKeyJKPGLMAPUIZBPE-UHFFFAOYSA-N
XLogP2.97
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol
CID 143847503
[3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate
CID 70986926
(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 146249892
(2R,3R,4R,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412884
(2S,3R,4R,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412797
2-[4-chloro-3-[(4-chlorophenyl)methyl]phenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 70986868
[3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate
CID 70986864
6-(hydroxymethyl)-2-[4-methoxy-3-[(4-methylphenyl)methyl]phenyl]oxane-3,4-diol
CID 163887720
(2S,3R,4R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 146249897
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol
CID 68989703
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 58587549
N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide
CID 143209504

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol?
The IUPAC name of 5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol (CID 70986881) is 5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol.
What is the SMILES notation for 5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol?
The canonical SMILES for 5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol is COc1ccc(Cc2cc(C3OC(CO)C(F)(F)C(O)C3O)ccc2OC(F)(F)F)cc1.
What is the InChIKey of 5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol?
The InChIKey is JKPGLMAPUIZBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5O6/c1-30-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)32-21(24,25)26)18-17(28)19(29)20(22,23)16(10-27)31-18/h2-7,9,16-19,27-29H,8,10H2,1H3.
What are the key properties of 5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol?
5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol has a molecular weight of 464.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-6-(hydroxymethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxane-3,4-diol is sourced from PubChem (CID 70986881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).