(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol

C21H23F3O6 — CID 11661881

IUPAC(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23F3O6/c22-21(23,24)30-15-7-5-12(6-8-15)9-13-3-1-2-4-16(13)29-17-10-14(11-25)18(26)20(28)19(17)27/h1-8,14,17-20,25-28H,9-11H2/t14-,17-,18-,19+,20+/m1/s1
InChIKeyHMUGEOCMZHCXIO-SBUWESJJSA-N
MW428.40 g/mol
LogP2.02
Rot. Bonds6

About (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol

(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol (PubChem CID 11661881) has the molecular formula C21H23F3O6 and a molecular weight of 428.40 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol
PubChem CID11661881
Molecular FormulaC21H23F3O6
Molecular Weight428.40 g/mol
Exact Mass428.14
IUPAC Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23F3O6/c22-21(23,24)30-15-7-5-12(6-8-15)9-13-3-1-2-4-16(13)29-17-10-14(11-25)18(26)20(28)19(17)27/h1-8,14,17-20,25-28H,9-11H2/t14-,17-,18-,19+,20+/m1/s1
InChIKeyHMUGEOCMZHCXIO-SBUWESJJSA-N
XLogP2.02
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
CID 11718002
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]oxane-3,4,5-triol
CID 10181087
2-[[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 67458560
(1R,2R,3R,5R)-3-(hydroxymethyl)-5-[2-[(4-methylsulfonylphenyl)methyl]phenoxy]cyclohexane-1,2-diol
CID 71192709
(1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol
CID 71192708
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2R,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 10046936
1-chloro-4-[[2-(trifluoromethoxy)phenyl]methyl]benzene
CID 141398456
2-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 23072807
(2S,3R,4S,5S,6S)-2-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 69199698

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol (CID 11661881) is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol is OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol?
The InChIKey is HMUGEOCMZHCXIO-SBUWESJJSA-N. The full InChI is InChI=1S/C21H23F3O6/c22-21(23,24)30-15-7-5-12(6-8-15)9-13-3-1-2-4-16(13)29-17-10-14(11-25)18(26)20(28)19(17)27/h1-8,14,17-20,25-28H,9-11H2/t14-,17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol has a molecular weight of 428.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol is sourced from PubChem (CID 11661881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).