(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate

C25H30O10 — CID 175155273

IUPAC(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate
SMILESCCCC(=O)c1c(O)c(OC(=O)c2c(O)c(C)c(O)c(C(=O)C(C)CC)c2O)c(O)c(C)c1OC
InChIInChI=1S/C25H30O10/c1-7-9-13(26)14-22(32)24(20(30)12(5)23(14)34-6)35-25(33)16-19(29)11(4)18(28)15(21(16)31)17(27)10(3)8-2/h10,28-32H,7-9H2,1-6H3
InChIKeySPUIZNWEXIEUHK-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.27
Rot. Bonds9

About (3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate

(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate (PubChem CID 175155273) has the molecular formula C25H30O10 and a molecular weight of 490.51 g/mol. Its IUPAC name is (3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate.

Molecular Properties

Compound Name(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate
PubChem CID175155273
Molecular FormulaC25H30O10
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate
SMILESCCCC(=O)c1c(O)c(OC(=O)c2c(O)c(C)c(O)c(C(=O)C(C)CC)c2O)c(O)c(C)c1OC
InChIInChI=1S/C25H30O10/c1-7-9-13(26)14-22(32)24(20(30)12(5)23(14)34-6)35-25(33)16-19(29)11(4)18(28)15(21(16)31)17(27)10(3)8-2/h10,28-32H,7-9H2,1-6H3
InChIKeySPUIZNWEXIEUHK-UHFFFAOYSA-N
XLogP4.27
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one
CID 86131433
2-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)butan-1-one
CID 91748026
(6S)-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one
CID 5316866
1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 172558322
1-[3-[[3-acetyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 176755715
1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 172558334
(2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one
CID 162845189
4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one
CID 88510407
(2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one
CID 71451056
4-[4-[5-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-2,4-dihydroxy-3,6-dimethylphenoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
CID 101495309
4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
CID 163058696
1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one
CID 116830919

Frequently Asked Questions

What is the IUPAC name of (3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate?
The IUPAC name of (3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate (CID 175155273) is (3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate.
What is the SMILES notation for (3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate?
The canonical SMILES for (3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate is CCCC(=O)c1c(O)c(OC(=O)c2c(O)c(C)c(O)c(C(=O)C(C)CC)c2O)c(O)c(C)c1OC.
What is the InChIKey of (3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate?
The InChIKey is SPUIZNWEXIEUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O10/c1-7-9-13(26)14-22(32)24(20(30)12(5)23(14)34-6)35-25(33)16-19(29)11(4)18(28)15(21(16)31)17(27)10(3)8-2/h10,28-32H,7-9H2,1-6H3.
What are the key properties of (3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate?
(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate has a molecular weight of 490.51 g/mol, XLogP of 4.27, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl) 2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzoate is sourced from PubChem (CID 175155273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).