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

C11H15BrO7 — CID 640120

IUPAC[(3S,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](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-MMWGEVLESA-N
MW339.14 g/mol
LogP0.53
Rot. Bonds3

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

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate (PubChem CID 640120) has the molecular formula C11H15BrO7 and a molecular weight of 339.14 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
PubChem CID640120
Molecular FormulaC11H15BrO7
Molecular Weight339.14 g/mol
Exact Mass338.00
IUPAC Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](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-MMWGEVLESA-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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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate (CID 640120) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Br)OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate?
The InChIKey is AVNRQUICFRHQDY-MMWGEVLESA-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,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate?
[(3S,4S,5R,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,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate is sourced from PubChem (CID 640120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).