3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one

C23H28O7 — CID 57326554

IUPAC3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
SMILESCCc1oc(=O)c(C(C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C
InChIInChI=1S/C23H28O7/c1-7-15-11(4)19(25)17(23(29)30-15)12(5)16-20(26)14(9-8-10(2)3)21(27)18(13(6)24)22(16)28/h8,12,25-28H,7,9H2,1-6H3
InChIKeyOPYDVGAJXNNSQK-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.20
Rot. Bonds6

About 3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one

3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one (PubChem CID 57326554) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one.

Molecular Properties

Compound Name3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
PubChem CID57326554
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
SMILESCCc1oc(=O)c(C(C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C
InChIInChI=1S/C23H28O7/c1-7-15-11(4)19(25)17(23(29)30-15)12(5)16-20(26)14(9-8-10(2)3)21(27)18(13(6)24)22(16)28/h8,12,25-28H,7,9H2,1-6H3
InChIKeyOPYDVGAJXNNSQK-UHFFFAOYSA-N
XLogP4.20
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
CID 102080603
1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone
CID 100943939
3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
CID 54682569
3-[[(2S)-5-acetyl-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
CID 162914974
3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
CID 71436959
3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one
CID 15489188
1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone
CID 46934836
(2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 73352327
[2-ethyl-3-methyl-6-oxo-5-[[2,4,6-triacetyloxy-3-(3,7-dimethylocta-2,6-dienyl)-5-(2-methylbutanoyl)phenyl]methyl]pyran-4-yl] acetate
CID 163073824
5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
CID 162846722
2-methoxy-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone
CID 86702215
2,3,5,6-tetrakis(3-methylbut-2-enyl)benzene-1,4-diol
CID 91460835

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?
The IUPAC name of 3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one (CID 57326554) is 3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one.
What is the SMILES notation for 3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?
The canonical SMILES for 3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one is CCc1oc(=O)c(C(C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C.
What is the InChIKey of 3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?
The InChIKey is OPYDVGAJXNNSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7/c1-7-15-11(4)19(25)17(23(29)30-15)12(5)16-20(26)14(9-8-10(2)3)21(27)18(13(6)24)22(16)28/h8,12,25-28H,7,9H2,1-6H3.
What are the key properties of 3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?
3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one has a molecular weight of 416.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one is sourced from PubChem (CID 57326554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).