3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one

C21H24O7 — CID 102080603

IUPAC3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILESCC(=O)c1c(O)c(CC=C(C)C)c(O)c(Cc2c(O)c(C)c(C)oc2=O)c1O
InChIInChI=1S/C21H24O7/c1-9(2)6-7-13-18(24)14(20(26)16(11(4)22)19(13)25)8-15-17(23)10(3)12(5)28-21(15)27/h6,23-26H,7-8H2,1-5H3
InChIKeyIBHJFGUANQVCKP-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.38
Rot. Bonds5

About 3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one

3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one (PubChem CID 102080603) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one.

Molecular Properties

Compound Name3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
PubChem CID102080603
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILESCC(=O)c1c(O)c(CC=C(C)C)c(O)c(Cc2c(O)c(C)c(C)oc2=O)c1O
InChIInChI=1S/C21H24O7/c1-9(2)6-7-13-18(24)14(20(26)16(11(4)22)19(13)25)8-15-17(23)10(3)12(5)28-21(15)27/h6,23-26H,7-8H2,1-5H3
InChIKeyIBHJFGUANQVCKP-UHFFFAOYSA-N
XLogP3.38
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.38
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-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
CID 71436959
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
(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
1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone
CID 46934836
2,3,5,6-tetrakis(3-methylbut-2-enyl)benzene-1,4-diol
CID 91460835
2-methoxy-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone
CID 86702215
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
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
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one
CID 15489188

Frequently Asked Questions

What is the IUPAC name of 3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The IUPAC name of 3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one (CID 102080603) is 3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one.
What is the SMILES notation for 3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The canonical SMILES for 3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one is CC(=O)c1c(O)c(CC=C(C)C)c(O)c(Cc2c(O)c(C)c(C)oc2=O)c1O.
What is the InChIKey of 3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The InChIKey is IBHJFGUANQVCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O7/c1-9(2)6-7-13-18(24)14(20(26)16(11(4)22)19(13)25)8-15-17(23)10(3)12(5)28-21(15)27/h6,23-26H,7-8H2,1-5H3.
What are the key properties of 3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one has a molecular weight of 388.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one is sourced from PubChem (CID 102080603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).