(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C12H14Cl2O6 — CID 124897409

IUPAC(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@@H](Oc2ccc(Cl)cc2Cl)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H14Cl2O6/c13-5-1-2-7(6(14)3-5)19-12-11(18)10(17)9(16)8(4-15)20-12/h1-3,8-12,15-18H,4H2/t8-,9-,10+,11-,12+/m0/s1
InChIKeyFMLFENLCSTYAST-HHHUOAJASA-N
MW325.14 g/mol
LogP0.17
Rot. Bonds3

About (2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 124897409) has the molecular formula C12H14Cl2O6 and a molecular weight of 325.14 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID124897409
Molecular FormulaC12H14Cl2O6
Molecular Weight325.14 g/mol
Exact Mass324.02
IUPAC Name(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@@H](Oc2ccc(Cl)cc2Cl)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H14Cl2O6/c13-5-1-2-7(6(14)3-5)19-12-11(18)10(17)9(16)8(4-15)20-12/h1-3,8-12,15-18H,4H2/t8-,9-,10+,11-,12+/m0/s1
InChIKeyFMLFENLCSTYAST-HHHUOAJASA-N
XLogP0.17
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-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

(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3R,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270
(2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70377956
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093
(2S,3S,4R,5R,6S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56845468
4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 118180536
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468
(2S,3S,4R,5S,6S)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7074542
(2R,3S,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126969255
(2S,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7567562
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 124897409) is (2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@H]1O[C@@H](Oc2ccc(Cl)cc2Cl)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FMLFENLCSTYAST-HHHUOAJASA-N. The full InChI is InChI=1S/C12H14Cl2O6/c13-5-1-2-7(6(14)3-5)19-12-11(18)10(17)9(16)8(4-15)20-12/h1-3,8-12,15-18H,4H2/t8-,9-,10+,11-,12+/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 325.14 g/mol, XLogP of 0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 124897409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).