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

C7H13BrO3 — CID 101084136

IUPAC(3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol
SMILESC[C@H]1C(O)O[C@@](C)(CO)[C@@H]1Br
InChIInChI=1S/C7H13BrO3/c1-4-5(8)7(2,3-9)11-6(4)10/h4-6,9-10H,3H2,1-2H3/t4-,5-,6?,7+/m1/s1
InChIKeyAPQRIZMIQPIUJE-FYBJJZIISA-N
MW225.08 g/mol
LogP0.49
Rot. Bonds1

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

(3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol (PubChem CID 101084136) has the molecular formula C7H13BrO3 and a molecular weight of 225.08 g/mol. Its IUPAC name is (3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol.

Molecular Properties

Compound Name(3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol
PubChem CID101084136
Molecular FormulaC7H13BrO3
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Name(3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol
SMILESC[C@H]1C(O)O[C@@](C)(CO)[C@@H]1Br
InChIInChI=1S/C7H13BrO3/c1-4-5(8)7(2,3-9)11-6(4)10/h4-6,9-10H,3H2,1-2H3/t4-,5-,6?,7+/m1/s1
InChIKeyAPQRIZMIQPIUJE-FYBJJZIISA-N
XLogP0.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 50.49
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

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CID 57122602
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CID 131106641
(2-bromo-1-methylcyclopropyl)methanol
CID 12502936
CID 58682563
CID 58682563
[(2S,3R)-2-methyl-3-propyloxiran-2-yl]methanol
CID 14959485
CID 158652010
CID 158652010
[(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol
CID 53388455
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-trimethoxy-2-methyloxan-3-ol
CID 70151145
(2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol
CID 23244380
6-(hydroxymethyl)-4,4,6-trimethyloxan-2-ol
CID 86080734
(5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol
CID 89359599
2-hydroxy-5,5-dimethyloxolane-3-carboxylic acid
CID 154982898

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol?
The IUPAC name of (3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol (CID 101084136) is (3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol.
What is the SMILES notation for (3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol?
The canonical SMILES for (3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol is C[C@H]1C(O)O[C@@](C)(CO)[C@@H]1Br.
What is the InChIKey of (3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol?
The InChIKey is APQRIZMIQPIUJE-FYBJJZIISA-N. The full InChI is InChI=1S/C7H13BrO3/c1-4-5(8)7(2,3-9)11-6(4)10/h4-6,9-10H,3H2,1-2H3/t4-,5-,6?,7+/m1/s1.
What are the key properties of (3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol?
(3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol has a molecular weight of 225.08 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol is sourced from PubChem (CID 101084136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).