[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate

C11H15BrO7 — CID 134859457

IUPAC[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](Br)OC[C@@H]1OC(C)=O
InChIInChI=1S/C11H15BrO7/c1-5(13)17-8-4-16-11(12)10(19-7(3)15)9(8)18-6(2)14/h8-11H,4H2,1-3H3/t8-,9?,10?,11-/m0/s1
InChIKeyAVNRQUICFRHQDY-PMUOWJKOSA-N
MW339.14 g/mol
LogP0.53
Rot. Bonds3

About [(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate

[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate (PubChem CID 134859457) has the molecular formula C11H15BrO7 and a molecular weight of 339.14 g/mol. Its IUPAC name is [(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
PubChem CID134859457
Molecular FormulaC11H15BrO7
Molecular Weight339.14 g/mol
Exact Mass338.00
IUPAC Name[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](Br)OC[C@@H]1OC(C)=O
InChIInChI=1S/C11H15BrO7/c1-5(13)17-8-4-16-11(12)10(19-7(3)15)9(8)18-6(2)14/h8-11H,4H2,1-3H3/t8-,9?,10?,11-/m0/s1
InChIKeyAVNRQUICFRHQDY-PMUOWJKOSA-N
XLogP0.53
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 50.53
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

[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate
CID 177293512
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate
CID 58265385
methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate
CID 100924415
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
CID 146629560

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate?
The IUPAC name of [(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate (CID 134859457) is [(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate.
What is the SMILES notation for [(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate?
The canonical SMILES for [(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@@H](Br)OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate?
The InChIKey is AVNRQUICFRHQDY-PMUOWJKOSA-N. The full InChI is InChI=1S/C11H15BrO7/c1-5(13)17-8-4-16-11(12)10(19-7(3)15)9(8)18-6(2)14/h8-11H,4H2,1-3H3/t8-,9?,10?,11-/m0/s1.
What are the key properties of [(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate?
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate has a molecular weight of 339.14 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate is sourced from PubChem (CID 134859457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).