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

C13H18O4 — CID 54706338

IUPAC4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one
SMILESCC[C@H](C)C(=O)[C@@H](C)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C13H18O4/c1-5-7(2)12(15)9(4)11-6-10(14)8(3)13(16)17-11/h6-7,9,14H,5H2,1-4H3/t7-,9-/m0/s1
InChIKeyVVRGKRUUYORUTO-CBAPKCEASA-N
MW238.28 g/mol
LogP2.37
Rot. Bonds4

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

4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one (PubChem CID 54706338) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one
PubChem CID54706338
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one
SMILESCC[C@H](C)C(=O)[C@@H](C)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C13H18O4/c1-5-7(2)12(15)9(4)11-6-10(14)8(3)13(16)17-11/h6-7,9,14H,5H2,1-4H3/t7-,9-/m0/s1
InChIKeyVVRGKRUUYORUTO-CBAPKCEASA-N
XLogP2.37
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pogostone
CID 54695756
6-Ethyl-4-hydroxy-3-propanoyl-2H-pyran-2-one
CID 54687836
CID 54704427
CID 54704427
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
CID 54684273
3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
Micropyrone
CID 54682570
Violapyrone B
CID 71607042
Presuficidin B
CID 71607046
Violapyrone D
CID 72947853
3-(3-Cyclohexylpropanoyl)-4-hydroxy-6-methylpyran-2-one
CID 85824605
Violapyrone A
CID 72947654
6-Butyl-4-hydroxy-3-pentanoylpyran-2-one
CID 54710017

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one (CID 54706338) is 4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one is CC[C@H](C)C(=O)[C@@H](C)c1cc(O)c(C)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one?
The InChIKey is VVRGKRUUYORUTO-CBAPKCEASA-N. The full InChI is InChI=1S/C13H18O4/c1-5-7(2)12(15)9(4)11-6-10(14)8(3)13(16)17-11/h6-7,9,14H,5H2,1-4H3/t7-,9-/m0/s1.
What are the key properties of 4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one?
4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one has a molecular weight of 238.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one is sourced from PubChem (CID 54706338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).