[(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate

C10H13BrO4 — CID 11011280

IUPAC[(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC=C(Br)[C@@H]1OC(C)=O
InChIInChI=1S/C10H13BrO4/c1-6(12)14-9-5-3-4-8(11)10(9)15-7(2)13/h4,9-10H,3,5H2,1-2H3/t9-,10-/m0/s1
InChIKeyOBUPXEBMQVUJQX-UWVGGRQHSA-N
MW277.11 g/mol
LogP1.92
Rot. Bonds2

About [(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate

[(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate (PubChem CID 11011280) has the molecular formula C10H13BrO4 and a molecular weight of 277.11 g/mol. Its IUPAC name is [(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate
PubChem CID11011280
Molecular FormulaC10H13BrO4
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name[(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC=C(Br)[C@@H]1OC(C)=O
InChIInChI=1S/C10H13BrO4/c1-6(12)14-9-5-3-4-8(11)10(9)15-7(2)13/h4,9-10H,3,5H2,1-2H3/t9-,10-/m0/s1
InChIKeyOBUPXEBMQVUJQX-UWVGGRQHSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate (CID 11011280) is [(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1CCC=C(Br)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate?
The InChIKey is OBUPXEBMQVUJQX-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H13BrO4/c1-6(12)14-9-5-3-4-8(11)10(9)15-7(2)13/h4,9-10H,3,5H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate?
[(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate has a molecular weight of 277.11 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 11011280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).