methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate

C20H20Cl2O8 — CID 67255706

IUPACmethyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChIInChI=1S/C20H20Cl2O8/c1-28-19(27)10-4-2-9(3-5-10)11-6-12(21)18(13(22)7-11)30-20-17(26)16(25)15(24)14(8-23)29-20/h2-7,14-17,20,23-26H,8H2,1H3/t14-,15-,16+,17+,20+/m1/s1
InChIKeyLGMPJLJIHTWSMR-BAPGRXHISA-N
MW459.28 g/mol
LogP1.63
Rot. Bonds5

About methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate

methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate (PubChem CID 67255706) has the molecular formula C20H20Cl2O8 and a molecular weight of 459.28 g/mol. Its IUPAC name is methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
PubChem CID67255706
Molecular FormulaC20H20Cl2O8
Molecular Weight459.28 g/mol
Exact Mass458.05
IUPAC Namemethyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChIInChI=1S/C20H20Cl2O8/c1-28-19(27)10-4-2-9(3-5-10)11-6-12(21)18(13(22)7-11)30-20-17(26)16(25)15(24)14(8-23)29-20/h2-7,14-17,20,23-26H,8H2,1H3/t14-,15-,16+,17+,20+/m1/s1
InChIKeyLGMPJLJIHTWSMR-BAPGRXHISA-N
XLogP1.63
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate 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

methyl 4-[3,5-dichloro-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 70933925
methyl 4-[4-chloro-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 118180539
methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 56674552
dimethyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylate
CID 46838770
methyl 4-[3-cyclopropyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 71467365
4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 118180536
(2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22941387
3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074366
3-[3-chloro-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074061
4-[3-chloro-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 53251475
(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18651653
methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate
CID 163019498

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The IUPAC name of methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate (CID 67255706) is methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate.
What is the SMILES notation for methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The canonical SMILES for methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate is COC(=O)c1ccc(-c2cc(Cl)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The InChIKey is LGMPJLJIHTWSMR-BAPGRXHISA-N. The full InChI is InChI=1S/C20H20Cl2O8/c1-28-19(27)10-4-2-9(3-5-10)11-6-12(21)18(13(22)7-11)30-20-17(26)16(25)15(24)14(8-23)29-20/h2-7,14-17,20,23-26H,8H2,1H3/t14-,15-,16+,17+,20+/m1/s1.
What are the key properties of methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate has a molecular weight of 459.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate is sourced from PubChem (CID 67255706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).