4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one

C14H20O4 — CID 163024447

IUPAC4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one
SMILESCC[C@@H](C)C(=O)[C@@H](C)c1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C14H20O4/c1-6-7(2)11(15)8(3)13-9(4)12(16)10(5)14(17)18-13/h7-8,16H,6H2,1-5H3/t7-,8-/m1/s1
InChIKeyIJPRHCNTDLDONG-HTQZYQBOSA-N
MW252.31 g/mol
LogP2.68
Rot. Bonds4

About 4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one

4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one (PubChem CID 163024447) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one
PubChem CID163024447
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one
SMILESCC[C@@H](C)C(=O)[C@@H](C)c1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C14H20O4/c1-6-7(2)11(15)8(3)13-9(4)12(16)10(5)14(17)18-13/h7-8,16H,6H2,1-5H3/t7-,8-/m1/s1
InChIKeyIJPRHCNTDLDONG-HTQZYQBOSA-N
XLogP2.68
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Elasnin
CID 54685126
Micropyrone
CID 54682570
3,5-bis(butyryl)-4,6-dihydroxy-2H-pyran-2-one
CID 135721855
3,5-Dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one
CID 54694053
4,6-Dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one
CID 136502506
Ascosalipyrone
CID 54687513
Phomapyrone B
CID 54676992
Nocardiopyrone A
CID 71522041
Saccharomonopyrone B
CID 139590518
Conexipyrone B
CID 146682345
Conexipyrone C
CID 146682346
Nipyrone B
CID 146682968

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one (CID 163024447) is 4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one is CC[C@@H](C)C(=O)[C@@H](C)c1oc(=O)c(C)c(O)c1C.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one?
The InChIKey is IJPRHCNTDLDONG-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H20O4/c1-6-7(2)11(15)8(3)13-9(4)12(16)10(5)14(17)18-13/h7-8,16H,6H2,1-5H3/t7-,8-/m1/s1.
What are the key properties of 4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one?
4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one has a molecular weight of 252.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one is sourced from PubChem (CID 163024447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).