(2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol

C5H9BrO4 — CID 11009276

IUPAC(2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](CBr)O[C@@H]1O
InChIInChI=1S/C5H9BrO4/c6-1-2-3(7)4(8)5(9)10-2/h2-5,7-9H,1H2/t2-,3+,4-,5+/m1/s1
InChIKeyVICOKPRQEGIZIT-LECHCGJUSA-N
MW213.03 g/mol
LogP-1.18
Rot. Bonds1

About (2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol

(2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol (PubChem CID 11009276) has the molecular formula C5H9BrO4 and a molecular weight of 213.03 g/mol. Its IUPAC name is (2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol
PubChem CID11009276
Molecular FormulaC5H9BrO4
Molecular Weight213.03 g/mol
Exact Mass211.97
IUPAC Name(2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](CBr)O[C@@H]1O
InChIInChI=1S/C5H9BrO4/c6-1-2-3(7)4(8)5(9)10-2/h2-5,7-9H,1H2/t2-,3+,4-,5+/m1/s1
InChIKeyVICOKPRQEGIZIT-LECHCGJUSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol?
The IUPAC name of (2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol (CID 11009276) is (2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol.
What is the SMILES notation for (2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol?
The canonical SMILES for (2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol is O[C@@H]1[C@@H](O)[C@@H](CBr)O[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol?
The InChIKey is VICOKPRQEGIZIT-LECHCGJUSA-N. The full InChI is InChI=1S/C5H9BrO4/c6-1-2-3(7)4(8)5(9)10-2/h2-5,7-9H,1H2/t2-,3+,4-,5+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol?
(2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol 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 (2S,3R,4R,5S)-5-(bromomethyl)oxolane-2,3,4-triol is sourced from PubChem (CID 11009276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).