(1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol

C13H16F2O5 — CID 71079952

IUPAC(1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[C@@H](Oc2ccc(O)cc2)C1(F)F
InChIInChI=1S/C13H16F2O5/c14-13(15)9(6-16)12(19)10(18)5-11(13)20-8-3-1-7(17)2-4-8/h1-4,9-12,16-19H,5-6H2/t9-,10-,11-,12-/m1/s1
InChIKeyYHZSDXLZRCAYEI-DDHJBXDOSA-N
MW290.26 g/mol
LogP0.51
Rot. Bonds3

About (1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol

(1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol (PubChem CID 71079952) has the molecular formula C13H16F2O5 and a molecular weight of 290.26 g/mol. Its IUPAC name is (1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol
PubChem CID71079952
Molecular FormulaC13H16F2O5
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Name(1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[C@@H](Oc2ccc(O)cc2)C1(F)F
InChIInChI=1S/C13H16F2O5/c14-13(15)9(6-16)12(19)10(18)5-11(13)20-8-3-1-7(17)2-4-8/h1-4,9-12,16-19H,5-6H2/t9-,10-,11-,12-/m1/s1
InChIKeyYHZSDXLZRCAYEI-DDHJBXDOSA-N
XLogP0.51
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol?
The IUPAC name of (1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol (CID 71079952) is (1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol.
What is the SMILES notation for (1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol?
The canonical SMILES for (1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol is OC[C@@H]1[C@@H](O)[C@H](O)C[C@@H](Oc2ccc(O)cc2)C1(F)F.
What is the InChIKey of (1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol?
The InChIKey is YHZSDXLZRCAYEI-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H16F2O5/c14-13(15)9(6-16)12(19)10(18)5-11(13)20-8-3-1-7(17)2-4-8/h1-4,9-12,16-19H,5-6H2/t9-,10-,11-,12-/m1/s1.
What are the key properties of (1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol?
(1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol has a molecular weight of 290.26 g/mol, XLogP of 0.51, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5R)-4,4-difluoro-3-(hydroxymethyl)-5-(4-hydroxyphenoxy)cyclohexane-1,2-diol is sourced from PubChem (CID 71079952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).