(2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol

C21H26O6S — CID 24989734

IUPAC(2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1
InChIInChI=1S/C21H26O6S/c1-11-7-16(23)15(21-20(26)19(25)18(24)17(10-22)28-21)9-13(11)8-12-3-5-14(27-2)6-4-12/h3-7,9,17-26H,8,10H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyLXIUDSZZESBQKO-ADAARDCZSA-N
MW406.50 g/mol
LogP1.53
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 24989734) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID24989734
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1
InChIInChI=1S/C21H26O6S/c1-11-7-16(23)15(21-20(26)19(25)18(24)17(10-22)28-21)9-13(11)8-12-3-5-14(27-2)6-4-12/h3-7,9,17-26H,8,10H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyLXIUDSZZESBQKO-ADAARDCZSA-N
XLogP1.53
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-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 (2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 24989734) is (2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is COc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is LXIUDSZZESBQKO-ADAARDCZSA-N. The full InChI is InChI=1S/C21H26O6S/c1-11-7-16(23)15(21-20(26)19(25)18(24)17(10-22)28-21)9-13(11)8-12-3-5-14(27-2)6-4-12/h3-7,9,17-26H,8,10H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 406.50 g/mol, XLogP of 1.53, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[2-hydroxy-5-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 24989734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).