2-bromo-5-(hydroxymethyl)oxolane-3,4-diol

C5H9BrO4 — CID 22494825

IUPAC2-bromo-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1OC(Br)C(O)C1O
InChIInChI=1S/C5H9BrO4/c6-5-4(9)3(8)2(1-7)10-5/h2-5,7-9H,1H2
InChIKeyNJQIWVQHXWAKSX-UHFFFAOYSA-N
MW213.03 g/mol
LogP-1.18
Rot. Bonds1

About 2-bromo-5-(hydroxymethyl)oxolane-3,4-diol

2-bromo-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 22494825) has the molecular formula C5H9BrO4 and a molecular weight of 213.03 g/mol. Its IUPAC name is 2-bromo-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-bromo-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID22494825
Molecular FormulaC5H9BrO4
Molecular Weight213.03 g/mol
Exact Mass211.97
IUPAC Name2-bromo-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1OC(Br)C(O)C1O
InChIInChI=1S/C5H9BrO4/c6-5-4(9)3(8)2(1-7)10-5/h2-5,7-9H,1H2
InChIKeyNJQIWVQHXWAKSX-UHFFFAOYSA-N
XLogP-1.18
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.03
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(2R,3R,4S,5R)-4-bromo-2,5-bis(hydroxymethyl)oxolan-3-ol
CID 132529245
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-bromo-5-(hydroxymethyl)oxolane-3,4-diol (CID 22494825) is 2-bromo-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-bromo-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-bromo-5-(hydroxymethyl)oxolane-3,4-diol is OCC1OC(Br)C(O)C1O.
What is the InChIKey of 2-bromo-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NJQIWVQHXWAKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO4/c6-5-4(9)3(8)2(1-7)10-5/h2-5,7-9H,1H2.
What are the key properties of 2-bromo-5-(hydroxymethyl)oxolane-3,4-diol?
2-bromo-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 213.03 g/mol, XLogP of -1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 22494825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).