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

C21H24O7 — CID 71436959

IUPAC3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILESCC(=O)c1c(O)c(O)c(Cc2c(O)c(C)c(C)oc2=O)c(O)c1CC=C(C)C
InChIInChI=1S/C21H24O7/c1-9(2)6-7-13-16(11(4)22)20(26)19(25)14(18(13)24)8-15-17(23)10(3)12(5)28-21(15)27/h6,23-26H,7-8H2,1-5H3
InChIKeyBGLAMXJBTZOWLK-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.38
Rot. Bonds5

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

3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one (PubChem CID 71436959) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one.

Molecular Properties

Compound Name3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
PubChem CID71436959
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILESCC(=O)c1c(O)c(O)c(Cc2c(O)c(C)c(C)oc2=O)c(O)c1CC=C(C)C
InChIInChI=1S/C21H24O7/c1-9(2)6-7-13-16(11(4)22)20(26)19(25)14(18(13)24)8-15-17(23)10(3)12(5)28-21(15)27/h6,23-26H,7-8H2,1-5H3
InChIKeyBGLAMXJBTZOWLK-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The IUPAC name of 3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one (CID 71436959) is 3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one.
What is the SMILES notation for 3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The canonical SMILES for 3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one is CC(=O)c1c(O)c(O)c(Cc2c(O)c(C)c(C)oc2=O)c(O)c1CC=C(C)C.
What is the InChIKey of 3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The InChIKey is BGLAMXJBTZOWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O7/c1-9(2)6-7-13-16(11(4)22)20(26)19(25)14(18(13)24)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-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
3-[[4-acetyl-2,3,6-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-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one is sourced from PubChem (CID 71436959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).