[(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate

C12H17BrO6 — CID 165082447

IUPAC[(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@H](C(C)=O)O[C@H](Br)[C@@H]1OC(C)=O
InChIInChI=1S/C12H17BrO6/c1-5-9(6(2)14)19-12(13)11(18-8(4)16)10(5)17-7(3)15/h5,9-12H,1-4H3/t5-,9-,10-,11-,12+/m1/s1
InChIKeyHJKCUJRAYTXWES-OTDSITQLSA-N
MW337.17 g/mol
LogP1.19
Rot. Bonds3

About [(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate

[(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate (PubChem CID 165082447) has the molecular formula C12H17BrO6 and a molecular weight of 337.17 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate
PubChem CID165082447
Molecular FormulaC12H17BrO6
Molecular Weight337.17 g/mol
Exact Mass336.02
IUPAC Name[(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@H](C(C)=O)O[C@H](Br)[C@@H]1OC(C)=O
InChIInChI=1S/C12H17BrO6/c1-5-9(6(2)14)19-12(13)11(18-8(4)16)10(5)17-7(3)15/h5,9-12H,1-4H3/t5-,9-,10-,11-,12+/m1/s1
InChIKeyHJKCUJRAYTXWES-OTDSITQLSA-N
XLogP1.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate with MolForge

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Related Compounds

[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207
(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
methyl (2S)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
CID 129175447
methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate
CID 167624729
[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate
CID 174063969
[4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate
CID 540675
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 46780904
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291
[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate
CID 58265385

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate (CID 165082447) is [(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@H](C)[C@H](C(C)=O)O[C@H](Br)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate?
The InChIKey is HJKCUJRAYTXWES-OTDSITQLSA-N. The full InChI is InChI=1S/C12H17BrO6/c1-5-9(6(2)14)19-12(13)11(18-8(4)16)10(5)17-7(3)15/h5,9-12H,1-4H3/t5-,9-,10-,11-,12+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate?
[(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate has a molecular weight of 337.17 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate is sourced from PubChem (CID 165082447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).