(3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H35F3O6 — CID 66583045

IUPAC(3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(c2ccc(F)c(Cc3ccc(OCC4CCC(CF)(CF)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H35F3O6/c29-15-28(16-30)9-7-18(8-10-28)14-36-21-4-1-17(2-5-21)11-20-12-19(3-6-22(20)31)27-26(35)25(34)24(33)23(13-32)37-27/h1-6,12,18,23-27,32-35H,7-11,13-16H2/t23-,24-,25+,26-,27?/m1/s1
InChIKeyNYCZEOVSZOJPLP-MZIUKZFCSA-N
MW524.58 g/mol
LogP3.43
Rot. Bonds9

About (3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 66583045) has the molecular formula C28H35F3O6 and a molecular weight of 524.58 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID66583045
Molecular FormulaC28H35F3O6
Molecular Weight524.58 g/mol
Exact Mass524.24
IUPAC Name(3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(c2ccc(F)c(Cc3ccc(OCC4CCC(CF)(CF)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H35F3O6/c29-15-28(16-30)9-7-18(8-10-28)14-36-21-4-1-17(2-5-21)11-20-12-19(3-6-22(20)31)27-26(35)25(34)24(33)23(13-32)37-27/h1-6,12,18,23-27,32-35H,7-11,13-16H2/t23-,24-,25+,26-,27?/m1/s1
InChIKeyNYCZEOVSZOJPLP-MZIUKZFCSA-N
XLogP3.43
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5S,6R)-2-[3-[2-[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]ethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66583042
(3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154283673
2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene
CID 66582375
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
(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
1-[3-[[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]azetidin-1-yl]ethanone
CID 131968301
(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66584142
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118461892
(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-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 66583045) is (3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(c2ccc(F)c(Cc3ccc(OCC4CCC(CF)(CF)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NYCZEOVSZOJPLP-MZIUKZFCSA-N. The full InChI is InChI=1S/C28H35F3O6/c29-15-28(16-30)9-7-18(8-10-28)14-36-21-4-1-17(2-5-21)11-20-12-19(3-6-22(20)31)27-26(35)25(34)24(33)23(13-32)37-27/h1-6,12,18,23-27,32-35H,7-11,13-16H2/t23-,24-,25+,26-,27?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 524.58 g/mol, XLogP of 3.43, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 66583045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).