2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol

C13H16BrClO6 — CID 123883894

IUPAC2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
SMILESCC1(O)C(Oc2ccc(Br)cc2Cl)OC(CO)C(O)C1O
InChIInChI=1S/C13H16BrClO6/c1-13(19)11(18)10(17)9(5-16)21-12(13)20-8-3-2-6(14)4-7(8)15/h2-4,9-12,16-19H,5H2,1H3
InChIKeyVJMGEFVJVKPEDI-UHFFFAOYSA-N
MW383.62 g/mol
LogP0.67
Rot. Bonds3

About 2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol

2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol (PubChem CID 123883894) has the molecular formula C13H16BrClO6 and a molecular weight of 383.62 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
PubChem CID123883894
Molecular FormulaC13H16BrClO6
Molecular Weight383.62 g/mol
Exact Mass381.98
IUPAC Name2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
SMILESCC1(O)C(Oc2ccc(Br)cc2Cl)OC(CO)C(O)C1O
InChIInChI=1S/C13H16BrClO6/c1-13(19)11(18)10(17)9(5-16)21-12(13)20-8-3-2-6(14)4-7(8)15/h2-4,9-12,16-19H,5H2,1H3
InChIKeyVJMGEFVJVKPEDI-UHFFFAOYSA-N
XLogP0.67
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.62
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S,5S,6R)-2-[4-[4-[(2R,3S,4S,5S,6R)-3-amino-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorophenyl]-2-chlorophenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 134251136
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 90402416
(2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 90441523
(2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 134423321
6-(hydroxymethyl)-2-[4-[3-(4-methoxy-3-methylphenyl)phenyl]-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 123911590
(2R,3S,4S,5S,6R)-2-[4-(2,5-dimethoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 85471358
2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 123278905
4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 123806904
methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzoate
CID 85471159
(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 90402216

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol (CID 123883894) is 2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol is CC1(O)C(Oc2ccc(Br)cc2Cl)OC(CO)C(O)C1O.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
The InChIKey is VJMGEFVJVKPEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO6/c1-13(19)11(18)10(17)9(5-16)21-12(13)20-8-3-2-6(14)4-7(8)15/h2-4,9-12,16-19H,5H2,1H3.
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol has a molecular weight of 383.62 g/mol, XLogP of 0.67, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol is sourced from PubChem (CID 123883894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).