[(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate

C10H11BrO6 — CID 70131092

IUPAC[(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C(Br)C(=O)[C@@H](OC(C)=O)O1
InChIInChI=1S/C10H11BrO6/c1-5(12)15-4-7-3-8(11)9(14)10(17-7)16-6(2)13/h3,7,10H,4H2,1-2H3/t7-,10-/m0/s1
InChIKeyYORMJMHFUDNJCB-XVKPBYJWSA-N
MW307.10 g/mol
LogP0.69
Rot. Bonds3

About [(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate

[(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate (PubChem CID 70131092) has the molecular formula C10H11BrO6 and a molecular weight of 307.10 g/mol. Its IUPAC name is [(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate
PubChem CID70131092
Molecular FormulaC10H11BrO6
Molecular Weight307.10 g/mol
Exact Mass305.97
IUPAC Name[(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C(Br)C(=O)[C@@H](OC(C)=O)O1
InChIInChI=1S/C10H11BrO6/c1-5(12)15-4-7-3-8(11)9(14)10(17-7)16-6(2)13/h3,7,10H,4H2,1-2H3/t7-,10-/m0/s1
InChIKeyYORMJMHFUDNJCB-XVKPBYJWSA-N
XLogP0.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate (CID 70131092) is [(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1C=C(Br)C(=O)[C@@H](OC(C)=O)O1.
What is the InChIKey of [(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate?
The InChIKey is YORMJMHFUDNJCB-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H11BrO6/c1-5(12)15-4-7-3-8(11)9(14)10(17-7)16-6(2)13/h3,7,10H,4H2,1-2H3/t7-,10-/m0/s1.
What are the key properties of [(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate?
[(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate has a molecular weight of 307.10 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-acetyloxy-4-bromo-5-oxo-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 70131092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).