(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol

C21H26O6S — CID 11989083

IUPAC(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1ccc(Cc2ccc(O)c([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C21H26O6S/c1-2-27-14-6-3-12(4-7-14)9-13-5-8-16(23)15(10-13)21-20(26)19(25)18(24)17(11-22)28-21/h3-8,10,17-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyUOPBIEFIBACYKU-ADAARDCZSA-N
MW406.50 g/mol
LogP1.61
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 11989083) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID11989083
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1ccc(Cc2ccc(O)c([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C21H26O6S/c1-2-27-14-6-3-12(4-7-14)9-13-5-8-16(23)15(10-13)21-20(26)19(25)18(24)17(11-22)28-21/h3-8,10,17-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyUOPBIEFIBACYKU-ADAARDCZSA-N
XLogP1.61
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 11989083) is (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is CCOc1ccc(Cc2ccc(O)c([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is UOPBIEFIBACYKU-ADAARDCZSA-N. The full InChI is InChI=1S/C21H26O6S/c1-2-27-14-6-3-12(4-7-14)9-13-5-8-16(23)15(10-13)21-20(26)19(25)18(24)17(11-22)28-21/h3-8,10,17-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 406.50 g/mol, XLogP of 1.61, 6 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-[5-[(4-ethoxyphenyl)methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 11989083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).