(2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H28Cl2O12 — CID 163040185

IUPAC(2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(O[C@@H]2O[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)c(Cl)c(C)c1Cl
InChIInChI=1S/C20H28Cl2O12/c1-6-11(21)7(30-2)3-8(12(6)22)32-20-18(29)16(27)14(25)10(34-20)5-31-19-17(28)15(26)13(24)9(4-23)33-19/h3,9-10,13-20,23-29H,4-5H2,1-2H3/t9-,10+,13-,14-,15+,16+,17+,18+,19+,20-/m1/s1
InChIKeyXBVNHJLYWKRWAX-JFTGVIGOSA-N
MW531.34 g/mol
LogP-1.69
Rot. Bonds7

About (2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163040185) has the molecular formula C20H28Cl2O12 and a molecular weight of 531.34 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163040185
Molecular FormulaC20H28Cl2O12
Molecular Weight531.34 g/mol
Exact Mass530.10
IUPAC Name(2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(O[C@@H]2O[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)c(Cl)c(C)c1Cl
InChIInChI=1S/C20H28Cl2O12/c1-6-11(21)7(30-2)3-8(12(6)22)32-20-18(29)16(27)14(25)10(34-20)5-31-19-17(28)15(26)13(24)9(4-23)33-19/h3,9-10,13-20,23-29H,4-5H2,1-2H3/t9-,10+,13-,14-,15+,16+,17+,18+,19+,20-/m1/s1
InChIKeyXBVNHJLYWKRWAX-JFTGVIGOSA-N
XLogP-1.69
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.34
LogP ≤ 5-1.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-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

Related Compounds

2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163067634
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 56670901
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122220747
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 10926361
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162937440
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101094442
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101155404
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol
CID 25194280
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 102283452
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate
CID 101166910

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163040185) is (2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(O[C@@H]2O[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)c(Cl)c(C)c1Cl.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XBVNHJLYWKRWAX-JFTGVIGOSA-N. The full InChI is InChI=1S/C20H28Cl2O12/c1-6-11(21)7(30-2)3-8(12(6)22)32-20-18(29)16(27)14(25)10(34-20)5-31-19-17(28)15(26)13(24)9(4-23)33-19/h3,9-10,13-20,23-29H,4-5H2,1-2H3/t9-,10+,13-,14-,15+,16+,17+,18+,19+,20-/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 531.34 g/mol, XLogP of -1.69, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163040185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).