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

C21H23F3O5 — CID 11517178

IUPAC(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23F3O5/c22-21(23,24)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
InChIKeyVESYLBNKBDGTSC-SBUWESJJSA-N
MW412.40 g/mol
LogP2.14
Rot. Bonds5

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

(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol (PubChem CID 11517178) has the molecular formula C21H23F3O5 and a molecular weight of 412.40 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol
PubChem CID11517178
Molecular FormulaC21H23F3O5
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23F3O5/c22-21(23,24)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
InChIKeyVESYLBNKBDGTSC-SBUWESJJSA-N
XLogP2.14
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
CID 10133993
(1R,2R,3S,4R,5R)-1-[3-[(4-ethylphenyl)methyl]-4-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11502260
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
CID 11509368
(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11509608
(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11510297
(1R,2S,3R,4R,6R)-4-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11516541
(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11524511
(1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11530288
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
CID 11531141
(1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11552436
(1R,2R,3S,4S,6R)-4-[2-Ethoxy-5-(4-ethylbenzyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11553111
(1R,2S,3R,4R,6R)-4-[2-[(4-ethoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11560149

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol (CID 11517178) is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol is OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(C(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-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol?
The InChIKey is VESYLBNKBDGTSC-SBUWESJJSA-N. The full InChI is InChI=1S/C21H23F3O5/c22-21(23,24)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-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol has a molecular weight of 412.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]cyclohexane-1,2,3-triol is sourced from PubChem (CID 11517178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).