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

C22H26O5 — CID 11552436

IUPAC(1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESC=Cc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H26O5/c1-2-14-7-9-15(10-8-14)11-16-5-3-4-6-18(16)27-19-12-17(13-23)20(24)22(26)21(19)25/h2-10,17,19-26H,1,11-13H2/t17-,19-,20-,21+,22+/m1/s1
InChIKeyXMCDYVKGGTVBKO-IWTFSIHTSA-N
MW370.45 g/mol
LogP1.76
Rot. Bonds6

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

(1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 11552436) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID11552436
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESC=Cc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H26O5/c1-2-14-7-9-15(10-8-14)11-16-5-3-4-6-18(16)27-19-12-17(13-23)20(24)22(26)21(19)25/h2-10,17,19-26H,1,11-13H2/t17-,19-,20-,21+,22+/m1/s1
InChIKeyXMCDYVKGGTVBKO-IWTFSIHTSA-N
XLogP1.76
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)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)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 11552436) is (1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is C=Cc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is XMCDYVKGGTVBKO-IWTFSIHTSA-N. The full InChI is InChI=1S/C22H26O5/c1-2-14-7-9-15(10-8-14)11-16-5-3-4-6-18(16)27-19-12-17(13-23)20(24)22(26)21(19)25/h2-10,17,19-26H,1,11-13H2/t17-,19-,20-,21+,22+/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-[2-[(4-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 370.45 g/mol, XLogP of 1.76, 6 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-ethenylphenyl)methyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 11552436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).