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

C18H22O7 — CID 54696247

IUPAC3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCCOC(CC(C)c1c(O)cc(C)oc1=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C18H22O7/c1-5-23-14(16-13(20)8-11(4)25-18(16)22)6-9(2)15-12(19)7-10(3)24-17(15)21/h7-9,14,19-20H,5-6H2,1-4H3
InChIKeyXKAJXEXREWEFBW-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.89
Rot. Bonds6

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

3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 54696247) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID54696247
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCCOC(CC(C)c1c(O)cc(C)oc1=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C18H22O7/c1-5-23-14(16-13(20)8-11(4)25-18(16)22)6-9(2)15-12(19)7-10(3)24-17(15)21/h7-9,14,19-20H,5-6H2,1-4H3
InChIKeyXKAJXEXREWEFBW-UHFFFAOYSA-N
XLogP2.89
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one (CID 54696247) is 3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one is CCOC(CC(C)c1c(O)cc(C)oc1=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is XKAJXEXREWEFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c1-5-23-14(16-13(20)8-11(4)25-18(16)22)6-9(2)15-12(19)7-10(3)24-17(15)21/h7-9,14,19-20H,5-6H2,1-4H3.
What are the key properties of 3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one?
3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 350.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)butan-2-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54696247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).