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

C23H30O7S — CID 46204822

IUPAC(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIInChI=1S/C23H30O7S/c1-4-30-15-7-5-13(6-8-15)9-14-10-16(18(29-3)11-17(14)28-2)23-22(27)21(26)20(25)19(12-24)31-23/h5-8,10-11,19-27H,4,9,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyZRLDSLVOXWXKGN-ZQGJOIPISA-N
MW450.55 g/mol
LogP1.92
Rot. Bonds8

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

(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 46204822) has the molecular formula C23H30O7S and a molecular weight of 450.55 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID46204822
Molecular FormulaC23H30O7S
Molecular Weight450.55 g/mol
Exact Mass450.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIInChI=1S/C23H30O7S/c1-4-30-15-7-5-13(6-8-15)9-14-10-16(18(29-3)11-17(14)28-2)23-22(27)21(26)20(25)19(12-24)31-23/h5-8,10-11,19-27H,4,9,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyZRLDSLVOXWXKGN-ZQGJOIPISA-N
XLogP1.92
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 46204822) is (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is ZRLDSLVOXWXKGN-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H30O7S/c1-4-30-15-7-5-13(6-8-15)9-14-10-16(18(29-3)11-17(14)28-2)23-22(27)21(26)20(25)19(12-24)31-23/h5-8,10-11,19-27H,4,9,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 450.55 g/mol, XLogP of 1.92, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 46204822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).