3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one

C16H14O9 — CID 54689156

IUPAC3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one
SMILESCC(=O)c1c(O)cc(COCc2cc(O)c(C(C)=O)c(=O)o2)oc1=O
InChIInChI=1S/C16H14O9/c1-7(17)13-11(19)3-9(24-15(13)21)5-23-6-10-4-12(20)14(8(2)18)16(22)25-10/h3-4,19-20H,5-6H2,1-2H3
InChIKeyZVQUKORZFFQOCX-UHFFFAOYSA-N
MW350.28 g/mol
LogP1.13
Rot. Bonds6

About 3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one

3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one (PubChem CID 54689156) has the molecular formula C16H14O9 and a molecular weight of 350.28 g/mol. Its IUPAC name is 3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one
PubChem CID54689156
Molecular FormulaC16H14O9
Molecular Weight350.28 g/mol
Exact Mass350.06
IUPAC Name3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one
SMILESCC(=O)c1c(O)cc(COCc2cc(O)c(C(C)=O)c(=O)o2)oc1=O
InChIInChI=1S/C16H14O9/c1-7(17)13-11(19)3-9(24-15(13)21)5-23-6-10-4-12(20)14(8(2)18)16(22)25-10/h3-4,19-20H,5-6H2,1-2H3
InChIKeyZVQUKORZFFQOCX-UHFFFAOYSA-N
XLogP1.13
TPSA144.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one?
The IUPAC name of 3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one (CID 54689156) is 3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one.
What is the SMILES notation for 3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one?
The canonical SMILES for 3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one is CC(=O)c1c(O)cc(COCc2cc(O)c(C(C)=O)c(=O)o2)oc1=O.
What is the InChIKey of 3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one?
The InChIKey is ZVQUKORZFFQOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O9/c1-7(17)13-11(19)3-9(24-15(13)21)5-23-6-10-4-12(20)14(8(2)18)16(22)25-10/h3-4,19-20H,5-6H2,1-2H3.
What are the key properties of 3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one?
3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one has a molecular weight of 350.28 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-[(5-acetyl-4-hydroxy-6-oxopyran-2-yl)methoxymethyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 54689156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).