[(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate

C12H17BrO5 — CID 162843270

IUPAC[(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
SMILESCCC[C@H](OC(C)=O)C1=C(Br)[C@](C)(OC)OC1=O
InChIInChI=1S/C12H17BrO5/c1-5-6-8(17-7(2)14)9-10(13)12(3,16-4)18-11(9)15/h8H,5-6H2,1-4H3/t8-,12+/m0/s1
InChIKeyKZVSYNZEHWQHJE-QPUJVOFHSA-N
MW321.17 g/mol
LogP2.29
Rot. Bonds5

About [(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate

[(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate (PubChem CID 162843270) has the molecular formula C12H17BrO5 and a molecular weight of 321.17 g/mol. Its IUPAC name is [(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
PubChem CID162843270
Molecular FormulaC12H17BrO5
Molecular Weight321.17 g/mol
Exact Mass320.03
IUPAC Name[(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
SMILESCCC[C@H](OC(C)=O)C1=C(Br)[C@](C)(OC)OC1=O
InChIInChI=1S/C12H17BrO5/c1-5-6-8(17-7(2)14)9-10(13)12(3,16-4)18-11(9)15/h8H,5-6H2,1-4H3/t8-,12+/m0/s1
InChIKeyKZVSYNZEHWQHJE-QPUJVOFHSA-N
XLogP2.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate?
The IUPAC name of [(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate (CID 162843270) is [(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate.
What is the SMILES notation for [(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate?
The canonical SMILES for [(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate is CCC[C@H](OC(C)=O)C1=C(Br)[C@](C)(OC)OC1=O.
What is the InChIKey of [(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate?
The InChIKey is KZVSYNZEHWQHJE-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H17BrO5/c1-5-6-8(17-7(2)14)9-10(13)12(3,16-4)18-11(9)15/h8H,5-6H2,1-4H3/t8-,12+/m0/s1.
What are the key properties of [(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate?
[(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate has a molecular weight of 321.17 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate is sourced from PubChem (CID 162843270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).