(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane

C51H54O6S — CID 11988952

IUPAC(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
SMILESCCOc1ccc(Cc2cc([C@@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(OC)cc2C)cc1
InChIInChI=1S/C51H54O6S/c1-4-54-44-27-25-38(26-28-44)30-43-31-45(46(52-3)29-37(43)2)51-50(57-35-42-23-15-8-16-24-42)49(56-34-41-21-13-7-14-22-41)48(55-33-40-19-11-6-12-20-40)47(58-51)36-53-32-39-17-9-5-10-18-39/h5-29,31,47-51H,4,30,32-36H2,1-3H3/t47-,48-,49+,50?,51+/m1/s1
InChIKeyZUCWHADFWADLQL-PZOMXNIJSA-N
MW795.05 g/mol
LogP11.12
Rot. Bonds19

About (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane

(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane (PubChem CID 11988952) has the molecular formula C51H54O6S and a molecular weight of 795.05 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
PubChem CID11988952
Molecular FormulaC51H54O6S
Molecular Weight795.05 g/mol
Exact Mass794.36
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
SMILESCCOc1ccc(Cc2cc([C@@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(OC)cc2C)cc1
InChIInChI=1S/C51H54O6S/c1-4-54-44-27-25-38(26-28-44)30-43-31-45(46(52-3)29-37(43)2)51-50(57-35-42-23-15-8-16-24-42)49(56-34-41-21-13-7-14-22-41)48(55-33-40-19-11-6-12-20-40)47(58-51)36-53-32-39-17-9-5-10-18-39/h5-29,31,47-51H,4,30,32-36H2,1-3H3/t47-,48-,49+,50?,51+/m1/s1
InChIKeyZUCWHADFWADLQL-PZOMXNIJSA-N
XLogP11.12
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.05
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane 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-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane (CID 11988952) is (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane is CCOc1ccc(Cc2cc([C@@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(OC)cc2C)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
The InChIKey is ZUCWHADFWADLQL-PZOMXNIJSA-N. The full InChI is InChI=1S/C51H54O6S/c1-4-54-44-27-25-38(26-28-44)30-43-31-45(46(52-3)29-37(43)2)51-50(57-35-42-23-15-8-16-24-42)49(56-34-41-21-13-7-14-22-41)48(55-33-40-19-11-6-12-20-40)47(58-51)36-53-32-39-17-9-5-10-18-39/h5-29,31,47-51H,4,30,32-36H2,1-3H3/t47-,48-,49+,50?,51+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane has a molecular weight of 795.05 g/mol, XLogP of 11.12, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane is sourced from PubChem (CID 11988952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).