5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one

C20H18O5 — CID 5281814

IUPAC5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIInChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
InChIKeyKIMDVVKVNNSHGZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.09
Rot. Bonds3

About 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one

5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 5281814) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
PubChem CID5281814
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIInChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
InChIKeyKIMDVVKVNNSHGZ-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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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one (CID 5281814) is 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one is CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O.
What is the InChIKey of 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is KIMDVVKVNNSHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3.
What are the key properties of 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one?
5,7-dihydroxy-3-(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 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 5281814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).