4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one

C13H20O3 — CID 146682970

IUPAC4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one
SMILESCC[C@H](C)C[C@H](C)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C13H20O3/c1-5-8(2)6-9(3)12-7-11(14)10(4)13(15)16-12/h7-9,14H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyXGKUCWRDDUBLFW-IUCAKERBSA-N
MW224.30 g/mol
LogP3.19
Rot. Bonds4

About 4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one

4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one (PubChem CID 146682970) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one
PubChem CID146682970
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one
SMILESCC[C@H](C)C[C@H](C)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C13H20O3/c1-5-8(2)6-9(3)12-7-11(14)10(4)13(15)16-12/h7-9,14H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyXGKUCWRDDUBLFW-IUCAKERBSA-N
XLogP3.19
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one (CID 146682970) is 4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one is CC[C@H](C)C[C@H](C)c1cc(O)c(C)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one?
The InChIKey is XGKUCWRDDUBLFW-IUCAKERBSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-8(2)6-9(3)12-7-11(14)10(4)13(15)16-12/h7-9,14H,5-6H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of 4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one?
4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one has a molecular weight of 224.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one is sourced from PubChem (CID 146682970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).