(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H30O6S — CID 71110575

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)cc(-c3cccs3)c2C)cc1
InChIInChI=1S/C26H30O6S/c1-3-31-19-8-6-16(7-9-19)11-17-12-18(13-20(15(17)2)22-5-4-10-33-22)26-25(30)24(29)23(28)21(14-27)32-26/h4-10,12-13,21,23-30H,3,11,14H2,1-2H3/t21-,23-,24+,25?,26+/m1/s1
InChIKeyIZINPQXTSFFRRA-OXLQHOPKSA-N
MW470.59 g/mol
LogP3.23
Rot. Bonds7

About (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71110575) has the molecular formula C26H30O6S and a molecular weight of 470.59 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71110575
Molecular FormulaC26H30O6S
Molecular Weight470.59 g/mol
Exact Mass470.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)cc(-c3cccs3)c2C)cc1
InChIInChI=1S/C26H30O6S/c1-3-31-19-8-6-16(7-9-19)11-17-12-18(13-20(15(17)2)22-5-4-10-33-22)26-25(30)24(29)23(28)21(14-27)32-26/h4-10,12-13,21,23-30H,3,11,14H2,1-2H3/t21-,23-,24+,25?,26+/m1/s1
InChIKeyIZINPQXTSFFRRA-OXLQHOPKSA-N
XLogP3.23
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71110575) is (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)cc(-c3cccs3)c2C)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IZINPQXTSFFRRA-OXLQHOPKSA-N. The full InChI is InChI=1S/C26H30O6S/c1-3-31-19-8-6-16(7-9-19)11-17-12-18(13-20(15(17)2)22-5-4-10-33-22)26-25(30)24(29)23(28)21(14-27)32-26/h4-10,12-13,21,23-30H,3,11,14H2,1-2H3/t21-,23-,24+,25?,26+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 470.59 g/mol, XLogP of 3.23, 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-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-thiophen-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71110575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).