5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one

C26H28O6 — CID 15719494

IUPAC5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1cc(-c2coc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c2=O)ccc1O
InChIInChI=1S/C26H28O6/c1-14(2)6-9-17-23(28)18(10-7-15(3)4)26-22(24(17)29)25(30)19(13-32-26)16-8-11-20(27)21(12-16)31-5/h6-8,11-13,27-29H,9-10H2,1-5H3
InChIKeyHTHLDJJBNQWUJJ-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.60
Rot. Bonds6

About 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one

5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one (PubChem CID 15719494) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
PubChem CID15719494
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1cc(-c2coc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c2=O)ccc1O
InChIInChI=1S/C26H28O6/c1-14(2)6-9-17-23(28)18(10-7-15(3)4)26-22(24(17)29)25(30)19(13-32-26)16-8-11-20(27)21(12-16)31-5/h6-8,11-13,27-29H,9-10H2,1-5H3
InChIKeyHTHLDJJBNQWUJJ-UHFFFAOYSA-N
XLogP5.60
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 25224570
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 10599726
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 141445639
5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-(4-hydroxy-3-methylbut-2-enyl)chromen-4-one
CID 162895992
[4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate
CID 634865
2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57405210
(2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 162944058
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one
CID 163090353
ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione
CID 127051628
(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(4-methoxyphenyl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 162876300
3-(3,4-dihydroxyphenyl)-7-hydroxy-5,8-dimethoxychromen-4-one
CID 10853861

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one (CID 15719494) is 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one is COc1cc(-c2coc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c2=O)ccc1O.
What is the InChIKey of 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is HTHLDJJBNQWUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-14(2)6-9-17-23(28)18(10-7-15(3)4)26-22(24(17)29)25(30)19(13-32-26)16-8-11-20(27)21(12-16)31-5/h6-8,11-13,27-29H,9-10H2,1-5H3.
What are the key properties of 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 436.50 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 15719494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).