(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H29ClO6 — CID 46906366

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC)cc2Cl)cc1
InChIInChI=1S/C23H29ClO6/c1-3-13-4-6-14(7-5-13)8-15-9-17(16(12-29-2)10-18(15)24)23-22(28)21(27)20(26)19(11-25)30-23/h4-7,9-10,19-23,25-28H,3,8,11-12H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyJWQGYZZEOABZKH-ZQGJOIPISA-N
MW436.93 g/mol
LogP2.15
Rot. Bonds7

About (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46906366) has the molecular formula C23H29ClO6 and a molecular weight of 436.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46906366
Molecular FormulaC23H29ClO6
Molecular Weight436.93 g/mol
Exact Mass436.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC)cc2Cl)cc1
InChIInChI=1S/C23H29ClO6/c1-3-13-4-6-14(7-5-13)8-15-9-17(16(12-29-2)10-18(15)24)23-22(28)21(27)20(26)19(11-25)30-23/h4-7,9-10,19-23,25-28H,3,8,11-12H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyJWQGYZZEOABZKH-ZQGJOIPISA-N
XLogP2.15
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-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-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46906366) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC)cc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JWQGYZZEOABZKH-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H29ClO6/c1-3-13-4-6-14(7-5-13)8-15-9-17(16(12-29-2)10-18(15)24)23-22(28)21(27)20(26)19(11-25)30-23/h4-7,9-10,19-23,25-28H,3,8,11-12H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 436.93 g/mol, XLogP of 2.15, 7 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-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46906366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).