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

C5H9BrO4 — CID 131187725

IUPAC(3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol
SMILESOC1O[C@H](CBr)[C@@H](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-SOOFDHNKSA-N
MW213.03 g/mol
LogP-1.18
Rot. Bonds1

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

(3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol (PubChem CID 131187725) has the molecular formula C5H9BrO4 and a molecular weight of 213.03 g/mol. Its IUPAC name is (3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol.

Molecular Properties

Compound Name(3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol
PubChem CID131187725
Molecular FormulaC5H9BrO4
Molecular Weight213.03 g/mol
Exact Mass211.97
IUPAC Name(3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol
SMILESOC1O[C@H](CBr)[C@@H](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-SOOFDHNKSA-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 (3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol?
The IUPAC name of (3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol (CID 131187725) is (3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol.
What is the SMILES notation for (3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol?
The canonical SMILES for (3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol is OC1O[C@H](CBr)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol?
The InChIKey is VICOKPRQEGIZIT-SOOFDHNKSA-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 (3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol?
(3R,4S,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 (3R,4S,5S)-5-(bromomethyl)oxolane-2,3,4-triol is sourced from PubChem (CID 131187725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).