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

C8H15BrO6 — CID 67861357

IUPAC(2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOC[C@H]1O[C@@H](O)[C@H](OCCBr)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H15BrO6/c9-1-2-14-7-6(12)5(11)4(3-10)15-8(7)13/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8-/m1/s1
InChIKeyKRRWAJALDAQAKL-DWOUCZDBSA-N
MW287.11 g/mol
LogP-1.80
Rot. Bonds4

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

(2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 67861357) has the molecular formula C8H15BrO6 and a molecular weight of 287.11 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID67861357
Molecular FormulaC8H15BrO6
Molecular Weight287.11 g/mol
Exact Mass286.01
IUPAC Name(2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOC[C@H]1O[C@@H](O)[C@H](OCCBr)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H15BrO6/c9-1-2-14-7-6(12)5(11)4(3-10)15-8(7)13/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8-/m1/s1
InChIKeyKRRWAJALDAQAKL-DWOUCZDBSA-N
XLogP-1.80
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 69196037
(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378
(2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 100920244
(2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70363286
(2S,3S,4S,5S,6R)-3-ethoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70232316
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol (CID 67861357) is (2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol is OC[C@H]1O[C@@H](O)[C@H](OCCBr)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is KRRWAJALDAQAKL-DWOUCZDBSA-N. The full InChI is InChI=1S/C8H15BrO6/c9-1-2-14-7-6(12)5(11)4(3-10)15-8(7)13/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol?
(2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 287.11 g/mol, XLogP of -1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 67861357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).