3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one

C20H18O5 — CID 54466070

IUPAC3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
SMILESCC(C)=CCc1cc(O)c(O)c2c(=O)c(O)c(-c3ccccc3)oc12
InChIInChI=1S/C20H18O5/c1-11(2)8-9-13-10-14(21)16(22)15-17(23)18(24)20(25-19(13)15)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3
InChIKeyXEYGLCNJUDSWFZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.09
Rot. Bonds3

About 3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one

3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one (PubChem CID 54466070) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one.

Molecular Properties

Compound Name3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
PubChem CID54466070
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
SMILESCC(C)=CCc1cc(O)c(O)c2c(=O)c(O)c(-c3ccccc3)oc12
InChIInChI=1S/C20H18O5/c1-11(2)8-9-13-10-14(21)16(22)15-17(23)18(24)20(25-19(13)15)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3
InChIKeyXEYGLCNJUDSWFZ-UHFFFAOYSA-N
XLogP4.09
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 626962
2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57404695
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 1849
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 10343070
8-(2-aminoethyl)-3,5,7-trihydroxy-2-phenylchromen-4-one;ethane
CID 144894370
3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 163585997
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 10599726
3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
CID 24825781
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one
CID 53492213
3,5,8-trihydroxy-6,7-dimethoxy-2-phenylchromen-4-one
CID 70253991
3,5,7-trihydroxy-6,8-dimethoxy-2-phenylchromen-4-one
CID 15290459
3,6,7-trihydroxy-2,5-diphenylchromen-4-one
CID 143758219

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one?
The IUPAC name of 3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one (CID 54466070) is 3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one.
What is the SMILES notation for 3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one?
The canonical SMILES for 3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one is CC(C)=CCc1cc(O)c(O)c2c(=O)c(O)c(-c3ccccc3)oc12.
What is the InChIKey of 3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one?
The InChIKey is XEYGLCNJUDSWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-11(2)8-9-13-10-14(21)16(22)15-17(23)18(24)20(25-19(13)15)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3.
What are the key properties of 3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one?
3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one has a molecular weight of 338.36 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one is sourced from PubChem (CID 54466070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).