[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate

C9H15BrO3 — CID 58265385

IUPAC[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@H](C)CO[C@@H]1Br
InChIInChI=1S/C9H15BrO3/c1-5-4-12-9(10)8(6(5)2)13-7(3)11/h5-6,8-9H,4H2,1-3H3/t5-,6+,8-,9+/m1/s1
InChIKeyPBTSVQMJVZRGHV-BUVSBJAHSA-N
MW251.12 g/mol
LogP1.94
Rot. Bonds1

About [(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate

[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate (PubChem CID 58265385) has the molecular formula C9H15BrO3 and a molecular weight of 251.12 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate
PubChem CID58265385
Molecular FormulaC9H15BrO3
Molecular Weight251.12 g/mol
Exact Mass250.02
IUPAC Name[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@H](C)CO[C@@H]1Br
InChIInChI=1S/C9H15BrO3/c1-5-4-12-9(10)8(6(5)2)13-7(3)11/h5-6,8-9H,4H2,1-3H3/t5-,6+,8-,9+/m1/s1
InChIKeyPBTSVQMJVZRGHV-BUVSBJAHSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate
CID 157108957
[(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate
CID 177293512
[(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate
CID 163894504
(2,3,5-trimethylcyclopentyl) acetate
CID 131862740
[2-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 23562413
methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate
CID 167624729
[(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate
CID 165082447
(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
CID 3314692
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl] acetate
CID 11002676
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207
[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate
CID 174063969

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate (CID 58265385) is [(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](C)[C@H](C)CO[C@@H]1Br.
What is the InChIKey of [(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is PBTSVQMJVZRGHV-BUVSBJAHSA-N. The full InChI is InChI=1S/C9H15BrO3/c1-5-4-12-9(10)8(6(5)2)13-7(3)11/h5-6,8-9H,4H2,1-3H3/t5-,6+,8-,9+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate?
[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 251.12 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 58265385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).