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

C22H28O5S — CID 24989735

IUPAC(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1
InChIInChI=1S/C22H28O5S/c1-3-13-4-6-14(7-5-13)9-15-10-16(17(24)8-12(15)2)22-21(27)20(26)19(25)18(11-23)28-22/h4-8,10,18-27H,3,9,11H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyGAROFZIOOBCQQJ-BDHVOXNPSA-N
MW404.53 g/mol
LogP2.09
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 24989735) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID24989735
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1
InChIInChI=1S/C22H28O5S/c1-3-13-4-6-14(7-5-13)9-15-10-16(17(24)8-12(15)2)22-21(27)20(26)19(25)18(11-23)28-22/h4-8,10,18-27H,3,9,11H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyGAROFZIOOBCQQJ-BDHVOXNPSA-N
XLogP2.09
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 24989735) is (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is GAROFZIOOBCQQJ-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H28O5S/c1-3-13-4-6-14(7-5-13)9-15-10-16(17(24)8-12(15)2)22-21(27)20(26)19(25)18(11-23)28-22/h4-8,10,18-27H,3,9,11H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 404.53 g/mol, XLogP of 2.09, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 24989735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).