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

C22H28O5S — CID 46204819

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C22H28O5S/c1-3-27-17-8-5-14(6-9-17)10-16-11-15(7-4-13(16)2)22-21(26)20(25)19(24)18(12-23)28-22/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyVHPWZRKILUBNOT-BDHVOXNPSA-N
MW404.53 g/mol
LogP2.22
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 46204819) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID46204819
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C22H28O5S/c1-3-27-17-8-5-14(6-9-17)10-16-11-15(7-4-13(16)2)22-21(26)20(25)19(24)18(12-23)28-22/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyVHPWZRKILUBNOT-BDHVOXNPSA-N
XLogP2.22
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 46204819) is (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-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)ccc2C)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is VHPWZRKILUBNOT-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H28O5S/c1-3-27-17-8-5-14(6-9-17)10-16-11-15(7-4-13(16)2)22-21(26)20(25)19(24)18(12-23)28-22/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-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 404.53 g/mol, XLogP of 2.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 46204819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).