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

C12H13Br3O6 — CID 162367328

IUPAC(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](Oc2c(Br)cc(Br)cc2Br)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H13Br3O6/c13-4-1-5(14)11(6(15)2-4)21-12-10(19)9(18)8(17)7(3-16)20-12/h1-2,7-10,12,16-19H,3H2/t7-,8-,9+,10-,12+/m0/s1
InChIKeyOLINLHROZJEXTO-GOVZDWNOSA-N
MW492.94 g/mol
LogP1.15
Rot. Bonds3

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

(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol (PubChem CID 162367328) has the molecular formula C12H13Br3O6 and a molecular weight of 492.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol
PubChem CID162367328
Molecular FormulaC12H13Br3O6
Molecular Weight492.94 g/mol
Exact Mass489.83
IUPAC Name(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](Oc2c(Br)cc(Br)cc2Br)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H13Br3O6/c13-4-1-5(14)11(6(15)2-4)21-12-10(19)9(18)8(17)7(3-16)20-12/h1-2,7-10,12,16-19H,3H2/t7-,8-,9+,10-,12+/m0/s1
InChIKeyOLINLHROZJEXTO-GOVZDWNOSA-N
XLogP1.15
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol with MolForge

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Related Compounds

4-[3,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]iminocyclohexa-2,5-dien-1-one
CID 14559865
2-[2,6-dihydroxy-4-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162989860
(2S,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6572881
(2R,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078524
(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
(2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22941387
(3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91201997
(2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51066631
(2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154592078
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2S,3R,4S,5R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10156539
2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134862019

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol (CID 162367328) is (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol is OC[C@@H]1O[C@H](Oc2c(Br)cc(Br)cc2Br)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol?
The InChIKey is OLINLHROZJEXTO-GOVZDWNOSA-N. The full InChI is InChI=1S/C12H13Br3O6/c13-4-1-5(14)11(6(15)2-4)21-12-10(19)9(18)8(17)7(3-16)20-12/h1-2,7-10,12,16-19H,3H2/t7-,8-,9+,10-,12+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol has a molecular weight of 492.94 g/mol, XLogP of 1.15, 3 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-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 162367328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).