(2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol

C6H11BrO4 — CID 91353742

IUPAC(2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol
SMILESCC1O[C@@H](O)[C@@H](Br)C(O)[C@@H]1O
InChIInChI=1S/C6H11BrO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2?,3-,4+,5?,6+/m0/s1
InChIKeyWCCJMIBXGLUWRG-NNGXUUBWSA-N
MW227.05 g/mol
LogP-0.79
Rot. Bonds

About (2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol

(2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol (PubChem CID 91353742) has the molecular formula C6H11BrO4 and a molecular weight of 227.05 g/mol. Its IUPAC name is (2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol
PubChem CID91353742
Molecular FormulaC6H11BrO4
Molecular Weight227.05 g/mol
Exact Mass225.98
IUPAC Name(2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol
SMILESCC1O[C@@H](O)[C@@H](Br)C(O)[C@@H]1O
InChIInChI=1S/C6H11BrO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2?,3-,4+,5?,6+/m0/s1
InChIKeyWCCJMIBXGLUWRG-NNGXUUBWSA-N
XLogP-0.79
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.05
LogP ≤ 5-0.79
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 (2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol?
The IUPAC name of (2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol (CID 91353742) is (2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol.
What is the SMILES notation for (2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol?
The canonical SMILES for (2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol is CC1O[C@@H](O)[C@@H](Br)C(O)[C@@H]1O.
What is the InChIKey of (2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol?
The InChIKey is WCCJMIBXGLUWRG-NNGXUUBWSA-N. The full InChI is InChI=1S/C6H11BrO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2?,3-,4+,5?,6+/m0/s1.
What are the key properties of (2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol?
(2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol has a molecular weight of 227.05 g/mol, XLogP of -0.79, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-3-bromo-6-methyloxane-2,4,5-triol is sourced from PubChem (CID 91353742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).