(1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol

C13H16F2O6 — CID 71079961

IUPAC(1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C(O)[C@@H](Oc2ccc(O)cc2)C1(F)F
InChIInChI=1S/C13H16F2O6/c14-13(15)8(5-16)9(18)10(19)11(20)12(13)21-7-3-1-6(17)2-4-7/h1-4,8-12,16-20H,5H2/t8-,9-,10+,11?,12-/m1/s1
InChIKeyPIRSYSBZACJVMC-NXQJVVEESA-N
MW306.26 g/mol
LogP-0.52
Rot. Bonds3

About (1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol

(1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol (PubChem CID 71079961) has the molecular formula C13H16F2O6 and a molecular weight of 306.26 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol
PubChem CID71079961
Molecular FormulaC13H16F2O6
Molecular Weight306.26 g/mol
Exact Mass306.09
IUPAC Name(1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C(O)[C@@H](Oc2ccc(O)cc2)C1(F)F
InChIInChI=1S/C13H16F2O6/c14-13(15)8(5-16)9(18)10(19)11(20)12(13)21-7-3-1-6(17)2-4-7/h1-4,8-12,16-20H,5H2/t8-,9-,10+,11?,12-/m1/s1
InChIKeyPIRSYSBZACJVMC-NXQJVVEESA-N
XLogP-0.52
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol (CID 71079961) is (1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol is OC[C@@H]1[C@@H](O)[C@H](O)C(O)[C@@H](Oc2ccc(O)cc2)C1(F)F.
What is the InChIKey of (1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol?
The InChIKey is PIRSYSBZACJVMC-NXQJVVEESA-N. The full InChI is InChI=1S/C13H16F2O6/c14-13(15)8(5-16)9(18)10(19)11(20)12(13)21-7-3-1-6(17)2-4-7/h1-4,8-12,16-20H,5H2/t8-,9-,10+,11?,12-/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol has a molecular weight of 306.26 g/mol, XLogP of -0.52, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,6R)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol is sourced from PubChem (CID 71079961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).