4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione

C21H24O8 — CID 91936207

IUPAC4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione
SMILESCCCC(=O)c1c(O)cc(O)c(CC2C(=O)C(C(C)=O)C(=O)C(C)(C)C2=O)c1O
InChIInChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h8,11,15,24-26H,5-7H2,1-4H3
InChIKeyZNPQBLOHBHIMRJ-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.90
Rot. Bonds6

About 4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione

4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione (PubChem CID 91936207) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione
PubChem CID91936207
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione
SMILESCCCC(=O)c1c(O)cc(O)c(CC2C(=O)C(C(C)=O)C(=O)C(C)(C)C2=O)c1O
InChIInChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h8,11,15,24-26H,5-7H2,1-4H3
InChIKeyZNPQBLOHBHIMRJ-UHFFFAOYSA-N
XLogP1.90
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione?
The IUPAC name of 4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione (CID 91936207) is 4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione?
The canonical SMILES for 4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione is CCCC(=O)c1c(O)cc(O)c(CC2C(=O)C(C(C)=O)C(=O)C(C)(C)C2=O)c1O.
What is the InChIKey of 4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione?
The InChIKey is ZNPQBLOHBHIMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h8,11,15,24-26H,5-7H2,1-4H3.
What are the key properties of 4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione?
4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione has a molecular weight of 404.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 91936207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).