(2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one

C11H16O4 — CID 135044590

IUPAC(2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one
SMILESCC(=O)C[C@H](C)C[C@H](O)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C11H16O4/c1-7(5-8(2)12)6-9(13)10-3-4-11(14)15-10/h3-4,7,9-10,13H,5-6H2,1-2H3/t7-,9-,10-/m0/s1
InChIKeyLRNBNKHHDQLTLD-HGNGGELXSA-N
MW212.24 g/mol
LogP0.83
Rot. Bonds5

About (2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one

(2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one (PubChem CID 135044590) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one
PubChem CID135044590
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one
SMILESCC(=O)C[C@H](C)C[C@H](O)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C11H16O4/c1-7(5-8(2)12)6-9(13)10-3-4-11(14)15-10/h3-4,7,9-10,13H,5-6H2,1-2H3/t7-,9-,10-/m0/s1
InChIKeyLRNBNKHHDQLTLD-HGNGGELXSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one (CID 135044590) is (2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one is CC(=O)C[C@H](C)C[C@H](O)[C@@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one?
The InChIKey is LRNBNKHHDQLTLD-HGNGGELXSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(5-8(2)12)6-9(13)10-3-4-11(14)15-10/h3-4,7,9-10,13H,5-6H2,1-2H3/t7-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one?
(2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one has a molecular weight of 212.24 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one is sourced from PubChem (CID 135044590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).