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

C20H23FO5 — CID 11682042

IUPAC(1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H23FO5/c21-15-7-5-12(6-8-15)9-13-3-1-2-4-16(13)26-17-10-14(11-22)18(23)20(25)19(17)24/h1-8,14,17-20,22-25H,9-11H2/t14-,17-,18-,19+,20+/m1/s1
InChIKeyWAXHPYKWBMVOGN-SBUWESJJSA-N
MW362.40 g/mol
LogP1.26
Rot. Bonds5

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

(1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 11682042) has the molecular formula C20H23FO5 and a molecular weight of 362.40 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID11682042
Molecular FormulaC20H23FO5
Molecular Weight362.40 g/mol
Exact Mass362.15
IUPAC Name(1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H23FO5/c21-15-7-5-12(6-8-15)9-13-3-1-2-4-16(13)26-17-10-14(11-22)18(23)20(25)19(17)24/h1-8,14,17-20,22-25H,9-11H2/t14-,17-,18-,19+,20+/m1/s1
InChIKeyWAXHPYKWBMVOGN-SBUWESJJSA-N
XLogP1.26
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 11682042) is (1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is WAXHPYKWBMVOGN-SBUWESJJSA-N. The full InChI is InChI=1S/C20H23FO5/c21-15-7-5-12(6-8-15)9-13-3-1-2-4-16(13)26-17-10-14(11-22)18(23)20(25)19(17)24/h1-8,14,17-20,22-25H,9-11H2/t14-,17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 362.40 g/mol, XLogP of 1.26, 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-[2-[(4-fluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 11682042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).