6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid

C12H14O6 — CID 121003459

IUPAC6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid
SMILESCc1cc(O)c(C(=O)CCCCC(=O)O)c(=O)o1
InChIInChI=1S/C12H14O6/c1-7-6-9(14)11(12(17)18-7)8(13)4-2-3-5-10(15)16/h6,14H,2-5H2,1H3,(H,15,16)
InChIKeyUUXROLRWOIYSPD-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.48
Rot. Bonds6

About 6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid

6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid (PubChem CID 121003459) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid
PubChem CID121003459
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid
SMILESCc1cc(O)c(C(=O)CCCCC(=O)O)c(=O)o1
InChIInChI=1S/C12H14O6/c1-7-6-9(14)11(12(17)18-7)8(13)4-2-3-5-10(15)16/h6,14H,2-5H2,1H3,(H,15,16)
InChIKeyUUXROLRWOIYSPD-UHFFFAOYSA-N
XLogP1.48
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid
CID 71527239
3-hexanoyl-4-hydroxy-6-methylpyran-2-one
CID 54721834
5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid
CID 135636308
methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate
CID 54697431
4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one
CID 153315827
3-hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one
CID 54709900
6-heptyl-4-hydroxy-3-octanoylpyran-2-one
CID 54678949
4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one
CID 54710132
4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one
CID 54693244
4-hydroxy-3-pentanoyl-6-pentylpyran-2-one
CID 54736060
4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 136756908

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid?
The IUPAC name of 6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid (CID 121003459) is 6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid is Cc1cc(O)c(C(=O)CCCCC(=O)O)c(=O)o1.
What is the InChIKey of 6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid?
The InChIKey is UUXROLRWOIYSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-7-6-9(14)11(12(17)18-7)8(13)4-2-3-5-10(15)16/h6,14H,2-5H2,1H3,(H,15,16).
What are the key properties of 6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid?
6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid is sourced from PubChem (CID 121003459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).