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

C13H16F2O6 — CID 78003529

IUPAC5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol
SMILESOCC1C(O)C(O)C(O)C(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
InChIKeyPIRSYSBZACJVMC-UHFFFAOYSA-N
MW306.26 g/mol
LogP-0.52
Rot. Bonds3

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

5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol (PubChem CID 78003529) has the molecular formula C13H16F2O6 and a molecular weight of 306.26 g/mol. Its IUPAC name is 5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol
PubChem CID78003529
Molecular FormulaC13H16F2O6
Molecular Weight306.26 g/mol
Exact Mass306.09
IUPAC Name5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol
SMILESOCC1C(O)C(O)C(O)C(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
InChIKeyPIRSYSBZACJVMC-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol?
The IUPAC name of 5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol (CID 78003529) is 5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol.
What is the SMILES notation for 5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol?
The canonical SMILES for 5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol is OCC1C(O)C(O)C(O)C(Oc2ccc(O)cc2)C1(F)F.
What is the InChIKey of 5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol?
The InChIKey is PIRSYSBZACJVMC-UHFFFAOYSA-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.
What are the key properties of 5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol?
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 5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol is sourced from PubChem (CID 78003529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).