(1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol

C20H23FO4 — CID 71192708

IUPAC(1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2cccc(F)c2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H23FO4/c21-16-6-3-4-13(9-16)8-14-5-1-2-7-19(14)25-17-10-15(12-22)20(24)18(23)11-17/h1-7,9,15,17-18,20,22-24H,8,10-12H2/t15-,17-,18-,20-/m1/s1
InChIKeyFRPIKBFYPNWNIH-DLVXIWMQSA-N
MW346.40 g/mol
LogP2.29
Rot. Bonds5

About (1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol

(1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol (PubChem CID 71192708) has the molecular formula C20H23FO4 and a molecular weight of 346.40 g/mol. Its IUPAC name is (1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol
PubChem CID71192708
Molecular FormulaC20H23FO4
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name(1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2cccc(F)c2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H23FO4/c21-16-6-3-4-13(9-16)8-14-5-1-2-7-19(14)25-17-10-15(12-22)20(24)18(23)11-17/h1-7,9,15,17-18,20,22-24H,8,10-12H2/t15-,17-,18-,20-/m1/s1
InChIKeyFRPIKBFYPNWNIH-DLVXIWMQSA-N
XLogP2.29
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol 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,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol?
The IUPAC name of (1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol (CID 71192708) is (1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol.
What is the SMILES notation for (1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol?
The canonical SMILES for (1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol is OC[C@H]1C[C@@H](Oc2ccccc2Cc2cccc(F)c2)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol?
The InChIKey is FRPIKBFYPNWNIH-DLVXIWMQSA-N. The full InChI is InChI=1S/C20H23FO4/c21-16-6-3-4-13(9-16)8-14-5-1-2-7-19(14)25-17-10-15(12-22)20(24)18(23)11-17/h1-7,9,15,17-18,20,22-24H,8,10-12H2/t15-,17-,18-,20-/m1/s1.
What are the key properties of (1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol?
(1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol has a molecular weight of 346.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5R)-5-[2-[(3-fluorophenyl)methyl]phenoxy]-3-(hydroxymethyl)cyclohexane-1,2-diol is sourced from PubChem (CID 71192708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).