(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate

C12H17BrO7 — CID 3314692

IUPAC(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
SMILESCC(=O)OC1C(C)OC(Br)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H17BrO7/c1-5-9(18-6(2)14)10(19-7(3)15)11(12(13)17-5)20-8(4)16/h5,9-12H,1-4H3
InChIKeyXUZQAPSYNYIKSR-UHFFFAOYSA-N
MW353.17 g/mol
LogP0.92
Rot. Bonds3

About (4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate

(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate (PubChem CID 3314692) has the molecular formula C12H17BrO7 and a molecular weight of 353.17 g/mol. Its IUPAC name is (4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate.

Molecular Properties

Compound Name(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
PubChem CID3314692
Molecular FormulaC12H17BrO7
Molecular Weight353.17 g/mol
Exact Mass352.02
IUPAC Name(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
SMILESCC(=O)OC1C(C)OC(Br)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H17BrO7/c1-5-9(18-6(2)14)10(19-7(3)15)11(12(13)17-5)20-8(4)16/h5,9-12H,1-4H3
InChIKeyXUZQAPSYNYIKSR-UHFFFAOYSA-N
XLogP0.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R)-4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl] acetate
CID 11002676
[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate
CID 174063969
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate
CID 69342653
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261

Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate?
The IUPAC name of (4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate (CID 3314692) is (4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate.
What is the SMILES notation for (4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate?
The canonical SMILES for (4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate is CC(=O)OC1C(C)OC(Br)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate?
The InChIKey is XUZQAPSYNYIKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO7/c1-5-9(18-6(2)14)10(19-7(3)15)11(12(13)17-5)20-8(4)16/h5,9-12H,1-4H3.
What are the key properties of (4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate?
(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate has a molecular weight of 353.17 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate is sourced from PubChem (CID 3314692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).