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

C23H30O5S — CID 46205143

IUPAC(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-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(OC)cc2C)cc1
InChIInChI=1S/C23H30O5S/c1-4-14-5-7-15(8-6-14)10-16-11-17(18(28-3)9-13(16)2)23-22(27)21(26)20(25)19(12-24)29-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyWLDMZNZGTUEQJN-ZQGJOIPISA-N
MW418.56 g/mol
LogP2.39
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 46205143) has the molecular formula C23H30O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID46205143
Molecular FormulaC23H30O5S
Molecular Weight418.56 g/mol
Exact Mass418.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-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(OC)cc2C)cc1
InChIInChI=1S/C23H30O5S/c1-4-14-5-7-15(8-6-14)10-16-11-17(18(28-3)9-13(16)2)23-22(27)21(26)20(25)19(12-24)29-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyWLDMZNZGTUEQJN-ZQGJOIPISA-N
XLogP2.39
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 46205143) is (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-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-methoxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-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(OC)cc2C)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is WLDMZNZGTUEQJN-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H30O5S/c1-4-14-5-7-15(8-6-14)10-16-11-17(18(28-3)9-13(16)2)23-22(27)21(26)20(25)19(12-24)29-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 418.56 g/mol, XLogP of 2.39, 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-[5-[(4-ethylphenyl)methyl]-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 46205143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).