(1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C20H24O5 — CID 11530288

IUPAC(1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H24O5/c21-12-15-11-17(19(23)20(24)18(15)22)25-16-9-5-4-8-14(16)10-13-6-2-1-3-7-13/h1-9,15,17-24H,10-12H2/t15-,17-,18-,19+,20+/m1/s1
InChIKeyDWXDHZYEUYQCQK-XLSIIYIISA-N
MW344.41 g/mol
LogP1.12
Rot. Bonds5

About (1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 11530288) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID11530288
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@H]1C[C@@H](Oc2ccccc2Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H24O5/c21-12-15-11-17(19(23)20(24)18(15)22)25-16-9-5-4-8-14(16)10-13-6-2-1-3-7-13/h1-9,15,17-24H,10-12H2/t15-,17-,18-,19+,20+/m1/s1
InChIKeyDWXDHZYEUYQCQK-XLSIIYIISA-N
XLogP1.12
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.12
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-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 11530288) is (1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol is OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is DWXDHZYEUYQCQK-XLSIIYIISA-N. The full InChI is InChI=1S/C20H24O5/c21-12-15-11-17(19(23)20(24)18(15)22)25-16-9-5-4-8-14(16)10-13-6-2-1-3-7-13/h1-9,15,17-24H,10-12H2/t15-,17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-(2-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 344.41 g/mol, XLogP of 1.12, 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-benzylphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 11530288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).