bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc

C16H20O8Zn — CID 139594299

IUPACbis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc
SMILESCC(=O)C1C(=O)OC(C)=CC1O.CC(=O)C1C(=O)OC(C)=CC1O.[Zn]
InChIInChI=1S/2C8H10O4.Zn/c2*1-4-3-6(10)7(5(2)9)8(11)12-4;/h2*3,6-7,10H,1-2H3;
InChIKeyTXIHDFVHBGNMHK-UHFFFAOYSA-N
MW405.72 g/mol
LogP0.02
Rot. Bonds2

About bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc

bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc (PubChem CID 139594299) has the molecular formula C16H20O8Zn and a molecular weight of 405.72 g/mol. Its IUPAC name is bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc.

Molecular Properties

Compound Namebis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc
PubChem CID139594299
Molecular FormulaC16H20O8Zn
Molecular Weight405.72 g/mol
Exact Mass404.04
IUPAC Namebis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc
SMILESCC(=O)C1C(=O)OC(C)=CC1O.CC(=O)C1C(=O)OC(C)=CC1O.[Zn]
InChIInChI=1S/2C8H10O4.Zn/c2*1-4-3-6(10)7(5(2)9)8(11)12-4;/h2*3,6-7,10H,1-2H3;
InChIKeyTXIHDFVHBGNMHK-UHFFFAOYSA-N
XLogP0.02
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc?
The IUPAC name of bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc (CID 139594299) is bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc.
What is the SMILES notation for bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc?
The canonical SMILES for bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc is CC(=O)C1C(=O)OC(C)=CC1O.CC(=O)C1C(=O)OC(C)=CC1O.[Zn].
What is the InChIKey of bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc?
The InChIKey is TXIHDFVHBGNMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10O4.Zn/c2*1-4-3-6(10)7(5(2)9)8(11)12-4;/h2*3,6-7,10H,1-2H3;.
What are the key properties of bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc?
bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc has a molecular weight of 405.72 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one);zinc is sourced from PubChem (CID 139594299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).