3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one

C20H18O5 — CID 24825781

IUPAC3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1cc2c(=O)c(O)c(-c3ccc(O)cc3)oc2cc1O
InChIInChI=1S/C20H18O5/c1-11(2)3-4-13-9-15-17(10-16(13)22)25-20(19(24)18(15)23)12-5-7-14(21)8-6-12/h3,5-10,21-22,24H,4H2,1-2H3
InChIKeyBNPBBKZJRGYDBZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.09
Rot. Bonds3

About 3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one

3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 24825781) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
PubChem CID24825781
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1cc2c(=O)c(O)c(-c3ccc(O)cc3)oc2cc1O
InChIInChI=1S/C20H18O5/c1-11(2)3-4-13-9-15-17(10-16(13)22)25-20(19(24)18(15)23)12-5-7-14(21)8-6-12/h3,5-10,21-22,24H,4H2,1-2H3
InChIKeyBNPBBKZJRGYDBZ-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
CID 11349817
3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 163585997
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 10343070
3,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;methane
CID 157253645
2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one
CID 162888095
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 1849
3,6,7-trihydroxy-2-phenylchromen-4-one
CID 141151974
3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 54466070
7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
CID 5316525
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
3-hydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
CID 147944072
3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 168891087

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one (CID 24825781) is 3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one is CC(C)=CCc1cc2c(=O)c(O)c(-c3ccc(O)cc3)oc2cc1O.
What is the InChIKey of 3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is BNPBBKZJRGYDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-11(2)3-4-13-9-15-17(10-16(13)22)25-20(19(24)18(15)23)12-5-7-14(21)8-6-12/h3,5-10,21-22,24H,4H2,1-2H3.
What are the key properties of 3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one?
3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-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 3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 24825781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).