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

C22H28O6S — CID 46204821

IUPAC(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1ccc(Cc2ccc(OC)c([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C22H28O6S/c1-3-28-15-7-4-13(5-8-15)10-14-6-9-17(27-2)16(11-14)22-21(26)20(25)19(24)18(12-23)29-22/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyOLJWQPOMVIDBJC-BDHVOXNPSA-N
MW420.53 g/mol
LogP1.92
Rot. Bonds7

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

(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 46204821) has the molecular formula C22H28O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID46204821
Molecular FormulaC22H28O6S
Molecular Weight420.53 g/mol
Exact Mass420.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1ccc(Cc2ccc(OC)c([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C22H28O6S/c1-3-28-15-7-4-13(5-8-15)10-14-6-9-17(27-2)16(11-14)22-21(26)20(25)19(24)18(12-23)29-22/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyOLJWQPOMVIDBJC-BDHVOXNPSA-N
XLogP1.92
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 51.92
H-Bond Donors ≤ 54
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-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 46204821) is (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is CCOc1ccc(Cc2ccc(OC)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-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is OLJWQPOMVIDBJC-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H28O6S/c1-3-28-15-7-4-13(5-8-15)10-14-6-9-17(27-2)16(11-14)22-21(26)20(25)19(24)18(12-23)29-22/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 420.53 g/mol, XLogP of 1.92, 7 rotatable bonds, 4 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-methoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 46204821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).