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

C13H12O6 — CID 54686330

IUPAC4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1
InChIInChI=1S/C13H12O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-4,14-15H,5H2,1-2H3
InChIKeyDVLLGHPCJPEUHA-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.21
Rot. Bonds2

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

4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one (PubChem CID 54686330) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one
PubChem CID54686330
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1
InChIInChI=1S/C13H12O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-4,14-15H,5H2,1-2H3
InChIKeyDVLLGHPCJPEUHA-UHFFFAOYSA-N
XLogP1.21
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one (CID 54686330) is 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one is Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one?
The InChIKey is DVLLGHPCJPEUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-4,14-15H,5H2,1-2H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one?
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one has a molecular weight of 264.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one is sourced from PubChem (CID 54686330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).