[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate

C12H19BrO5 — CID 157456207

IUPAC[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCC[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C12H19BrO5/c1-5-9-6(2)10(16-7(3)14)11(12(13)18-9)17-8(4)15/h6,9-12H,5H2,1-4H3/t6-,9+,10-,11+,12?/m0/s1
InChIKeyHOIFSHVTGSECGA-AGHONVJYSA-N
MW323.18 g/mol
LogP2.02
Rot. Bonds3

About [(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate

[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate (PubChem CID 157456207) has the molecular formula C12H19BrO5 and a molecular weight of 323.18 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
PubChem CID157456207
Molecular FormulaC12H19BrO5
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC Name[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCC[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C12H19BrO5/c1-5-9-6(2)10(16-7(3)14)11(12(13)18-9)17-8(4)15/h6,9-12H,5H2,1-4H3/t6-,9+,10-,11+,12?/m0/s1
InChIKeyHOIFSHVTGSECGA-AGHONVJYSA-N
XLogP2.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate?
The IUPAC name of [(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate (CID 157456207) is [(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate is CC[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate?
The InChIKey is HOIFSHVTGSECGA-AGHONVJYSA-N. The full InChI is InChI=1S/C12H19BrO5/c1-5-9-6(2)10(16-7(3)14)11(12(13)18-9)17-8(4)15/h6,9-12H,5H2,1-4H3/t6-,9+,10-,11+,12?/m0/s1.
What are the key properties of [(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate?
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate has a molecular weight of 323.18 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 157456207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).