(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol

C21H26O5 — CID 44561635

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol
SMILESCc1cccc(CCc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)c2)c1
InChIInChI=1S/C21H26O5/c1-13-4-2-5-14(10-13)8-9-15-6-3-7-16(11-15)21-20(25)19(24)18(23)17(12-22)26-21/h2-7,10-11,17-25H,8-9,12H2,1H3/t17-,18-,19+,20?,21+/m1/s1
InChIKeyAPWXGJKLDJIIKV-BKUVARHGSA-N
MW358.43 g/mol
LogP1.30
Rot. Bonds5

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol (PubChem CID 44561635) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol
PubChem CID44561635
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol
SMILESCc1cccc(CCc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)c2)c1
InChIInChI=1S/C21H26O5/c1-13-4-2-5-14(10-13)8-9-15-6-3-7-16(11-15)21-20(25)19(24)18(23)17(12-22)26-21/h2-7,10-11,17-25H,8-9,12H2,1H3/t17-,18-,19+,20?,21+/m1/s1
InChIKeyAPWXGJKLDJIIKV-BKUVARHGSA-N
XLogP1.30
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-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 (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol (CID 44561635) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol is Cc1cccc(CCc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)c2)c1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol?
The InChIKey is APWXGJKLDJIIKV-BKUVARHGSA-N. The full InChI is InChI=1S/C21H26O5/c1-13-4-2-5-14(10-13)8-9-15-6-3-7-16(11-15)21-20(25)19(24)18(23)17(12-22)26-21/h2-7,10-11,17-25H,8-9,12H2,1H3/t17-,18-,19+,20?,21+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol has a molecular weight of 358.43 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(3-methylphenyl)ethyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 44561635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).