(2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol

C6H11BrO3 — CID 58758219

IUPAC(2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol
SMILESC[C@@H]1OC(CO)[C@@H](Br)[C@@H]1O
InChIInChI=1S/C6H11BrO3/c1-3-6(9)5(7)4(2-8)10-3/h3-6,8-9H,2H2,1H3/t3-,4?,5+,6+/m0/s1
InChIKeyJFQJNLLIADWOSH-UQIFEBIISA-N
MW211.06 g/mol
LogP-0.11
Rot. Bonds1

About (2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol

(2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol (PubChem CID 58758219) has the molecular formula C6H11BrO3 and a molecular weight of 211.06 g/mol. Its IUPAC name is (2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol
PubChem CID58758219
Molecular FormulaC6H11BrO3
Molecular Weight211.06 g/mol
Exact Mass209.99
IUPAC Name(2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol
SMILESC[C@@H]1OC(CO)[C@@H](Br)[C@@H]1O
InChIInChI=1S/C6H11BrO3/c1-3-6(9)5(7)4(2-8)10-3/h3-6,8-9H,2H2,1H3/t3-,4?,5+,6+/m0/s1
InChIKeyJFQJNLLIADWOSH-UQIFEBIISA-N
XLogP-0.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.06
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59039787
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634
(2R,3R,4S,5R)-4-bromo-2,5-bis(hydroxymethyl)oxolan-3-ol
CID 132529245
(3S,4S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 146299921
(2R,4R,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 157377669
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084
(4R,5R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 143617458
(4R,5S)-4,5-bis(hydroxymethyl)-2-methyloxolan-3-ol
CID 88976527
actinium;(3R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59934625

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol?
The IUPAC name of (2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol (CID 58758219) is (2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol.
What is the SMILES notation for (2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol?
The canonical SMILES for (2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol is C[C@@H]1OC(CO)[C@@H](Br)[C@@H]1O.
What is the InChIKey of (2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol?
The InChIKey is JFQJNLLIADWOSH-UQIFEBIISA-N. The full InChI is InChI=1S/C6H11BrO3/c1-3-6(9)5(7)4(2-8)10-3/h3-6,8-9H,2H2,1H3/t3-,4?,5+,6+/m0/s1.
What are the key properties of (2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol?
(2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol has a molecular weight of 211.06 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol is sourced from PubChem (CID 58758219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).