(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

C29H38F2O6 — CID 66583042

IUPAC(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
SMILESOC[C@H]1O[C@@H](c2cccc(CCc3ccc(OCC4CCC(CF)(CF)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H38F2O6/c30-17-29(18-31)12-10-21(11-13-29)16-36-23-8-6-19(7-9-23)4-5-20-2-1-3-22(14-20)28-27(35)26(34)25(33)24(15-32)37-28/h1-3,6-9,14,21,24-28,32-35H,4-5,10-13,15-18H2/t24-,25-,26+,27-,28+/m1/s1
InChIKeyCHVNEEBNIHACLR-DFLSAPQXSA-N
MW520.61 g/mol
LogP3.48
Rot. Bonds10

About (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

(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 (PubChem CID 66583042) has the molecular formula C29H38F2O6 and a molecular weight of 520.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66583042
Molecular FormulaC29H38F2O6
Molecular Weight520.61 g/mol
Exact Mass520.26
IUPAC Name(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
SMILESOC[C@H]1O[C@@H](c2cccc(CCc3ccc(OCC4CCC(CF)(CF)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H38F2O6/c30-17-29(18-31)12-10-21(11-13-29)16-36-23-8-6-19(7-9-23)4-5-20-2-1-3-22(14-20)28-27(35)26(34)25(33)24(15-32)37-28/h1-3,6-9,14,21,24-28,32-35H,4-5,10-13,15-18H2/t24-,25-,26+,27-,28+/m1/s1
InChIKeyCHVNEEBNIHACLR-DFLSAPQXSA-N
XLogP3.48
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 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

(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
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10127088
1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea
CID 173468215
(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
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(2S,3R,4R,5S,6R)-2-[3-[2-(1-benzothiophen-2-yl)ethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843545
(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,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
(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
2-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72671973
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@H]1O[C@@H](c2cccc(CCc3ccc(OCC4CCC(CF)(CF)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is CHVNEEBNIHACLR-DFLSAPQXSA-N. The full InChI is InChI=1S/C29H38F2O6/c30-17-29(18-31)12-10-21(11-13-29)16-36-23-8-6-19(7-9-23)4-5-20-2-1-3-22(14-20)28-27(35)26(34)25(33)24(15-32)37-28/h1-3,6-9,14,21,24-28,32-35H,4-5,10-13,15-18H2/t24-,25-,26+,27-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.61 g/mol, XLogP of 3.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66583042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).