(5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one

C9H13BrO4 — CID 163007723

IUPAC(5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one
SMILESCCC[C@@H](O)C1=C(Br)[C@](C)(O)OC1=O
InChIInChI=1S/C9H13BrO4/c1-3-4-5(11)6-7(10)9(2,13)14-8(6)12/h5,11,13H,3-4H2,1-2H3/t5-,9-/m1/s1
InChIKeyAOOHYYJGKJWREN-MLUIRONXSA-N
MW265.10 g/mol
LogP1.06
Rot. Bonds3

About (5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one

(5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one (PubChem CID 163007723) has the molecular formula C9H13BrO4 and a molecular weight of 265.10 g/mol. Its IUPAC name is (5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one.

Molecular Properties

Compound Name(5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one
PubChem CID163007723
Molecular FormulaC9H13BrO4
Molecular Weight265.10 g/mol
Exact Mass264.00
IUPAC Name(5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one
SMILESCCC[C@@H](O)C1=C(Br)[C@](C)(O)OC1=O
InChIInChI=1S/C9H13BrO4/c1-3-4-5(11)6-7(10)9(2,13)14-8(6)12/h5,11,13H,3-4H2,1-2H3/t5-,9-/m1/s1
InChIKeyAOOHYYJGKJWREN-MLUIRONXSA-N
XLogP1.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one?
The IUPAC name of (5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one (CID 163007723) is (5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one.
What is the SMILES notation for (5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one?
The canonical SMILES for (5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one is CCC[C@@H](O)C1=C(Br)[C@](C)(O)OC1=O.
What is the InChIKey of (5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one?
The InChIKey is AOOHYYJGKJWREN-MLUIRONXSA-N. The full InChI is InChI=1S/C9H13BrO4/c1-3-4-5(11)6-7(10)9(2,13)14-8(6)12/h5,11,13H,3-4H2,1-2H3/t5-,9-/m1/s1.
What are the key properties of (5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one?
(5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one has a molecular weight of 265.10 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-bromo-5-hydroxy-3-[(1R)-1-hydroxybutyl]-5-methylfuran-2-one is sourced from PubChem (CID 163007723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).