4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one

C15H16O6 — CID 54696250

IUPAC4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one
SMILESCCC(c1c(O)cc(C)oc1=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C15H16O6/c1-4-9(12-10(16)5-7(2)20-14(12)18)13-11(17)6-8(3)21-15(13)19/h5-6,9,16-17H,4H2,1-3H3
InChIKeyJWHOZLMAFQMYEE-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.16
Rot. Bonds3

About 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one

4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one (PubChem CID 54696250) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one
PubChem CID54696250
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one
SMILESCCC(c1c(O)cc(C)oc1=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C15H16O6/c1-4-9(12-10(16)5-7(2)20-14(12)18)13-11(17)6-8(3)21-15(13)19/h5-6,9,16-17H,4H2,1-3H3
InChIKeyJWHOZLMAFQMYEE-UHFFFAOYSA-N
XLogP2.16
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one (CID 54696250) is 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one is CCC(c1c(O)cc(C)oc1=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one?
The InChIKey is JWHOZLMAFQMYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-4-9(12-10(16)5-7(2)20-14(12)18)13-11(17)6-8(3)21-15(13)19/h5-6,9,16-17H,4H2,1-3H3.
What are the key properties of 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one?
4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one has a molecular weight of 292.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one is sourced from PubChem (CID 54696250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).