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

C11H15BrO8 — CID 139488832

IUPAC[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)COC(OBr)[C@@H]1OC(C)=O
InChIInChI=1S/C11H15BrO8/c1-5(13)17-8-4-16-11(20-12)10(19-7(3)15)9(8)18-6(2)14/h8-11H,4H2,1-3H3/t8-,9+,10-,11?/m1/s1
InChIKeySTZBFAQFRTXWQD-GZBOUJLJSA-N
MW355.14 g/mol
LogP0.46
Rot. Bonds4

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

[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate (PubChem CID 139488832) has the molecular formula C11H15BrO8 and a molecular weight of 355.14 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
PubChem CID139488832
Molecular FormulaC11H15BrO8
Molecular Weight355.14 g/mol
Exact Mass354.00
IUPAC Name[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)COC(OBr)[C@@H]1OC(C)=O
InChIInChI=1S/C11H15BrO8/c1-5(13)17-8-4-16-11(20-12)10(19-7(3)15)9(8)18-6(2)14/h8-11H,4H2,1-3H3/t8-,9+,10-,11?/m1/s1
InChIKeySTZBFAQFRTXWQD-GZBOUJLJSA-N
XLogP0.46
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(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)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
CID 146629560
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
CID 162939264
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide
CID 156904565

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate (CID 139488832) is [(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)COC(OBr)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate?
The InChIKey is STZBFAQFRTXWQD-GZBOUJLJSA-N. The full InChI is InChI=1S/C11H15BrO8/c1-5(13)17-8-4-16-11(20-12)10(19-7(3)15)9(8)18-6(2)14/h8-11H,4H2,1-3H3/t8-,9+,10-,11?/m1/s1.
What are the key properties of [(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate?
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate has a molecular weight of 355.14 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate is sourced from PubChem (CID 139488832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).