[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate

C10H15BrO4 — CID 134901795

IUPAC[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CC(Br)C[C@H](OC(C)=O)C1
InChIInChI=1S/C10H15BrO4/c1-6(12)14-9-3-8(11)4-10(5-9)15-7(2)13/h8-10H,3-5H2,1-2H3/t8?,9-,10+
InChIKeyXDIPQGNWGDYYKO-PBINXNQUSA-N
MW279.13 g/mol
LogP1.80
Rot. Bonds2

About [(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate

[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate (PubChem CID 134901795) has the molecular formula C10H15BrO4 and a molecular weight of 279.13 g/mol. Its IUPAC name is [(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
PubChem CID134901795
Molecular FormulaC10H15BrO4
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Name[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CC(Br)C[C@H](OC(C)=O)C1
InChIInChI=1S/C10H15BrO4/c1-6(12)14-9-3-8(11)4-10(5-9)15-7(2)13/h8-10H,3-5H2,1-2H3/t8?,9-,10+
InChIKeyXDIPQGNWGDYYKO-PBINXNQUSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate?
The IUPAC name of [(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate (CID 134901795) is [(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate.
What is the SMILES notation for [(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate?
The canonical SMILES for [(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate is CC(=O)O[C@@H]1CC(Br)C[C@H](OC(C)=O)C1.
What is the InChIKey of [(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate?
The InChIKey is XDIPQGNWGDYYKO-PBINXNQUSA-N. The full InChI is InChI=1S/C10H15BrO4/c1-6(12)14-9-3-8(11)4-10(5-9)15-7(2)13/h8-10H,3-5H2,1-2H3/t8?,9-,10+.
What are the key properties of [(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate?
[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate has a molecular weight of 279.13 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate is sourced from PubChem (CID 134901795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).