3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one

C25H26O6 — CID 1849

IUPAC3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O
InChIInChI=1S/C25H26O6/c1-13(2)5-11-17-20(27)18(12-6-14(3)4)25-19(21(17)28)22(29)23(30)24(31-25)15-7-9-16(26)10-8-15/h5-10,26-28,30H,11-12H2,1-4H3
InChIKeyHKKPHUAEOHCSKC-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.30
Rot. Bonds5

About 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one (PubChem CID 1849) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
PubChem CID1849
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O
InChIInChI=1S/C25H26O6/c1-13(2)5-11-17-20(27)18(12-6-14(3)4)25-19(21(17)28)22(29)23(30)24(31-25)15-7-9-16(26)10-8-15/h5-10,26-28,30H,11-12H2,1-4H3
InChIKeyHKKPHUAEOHCSKC-UHFFFAOYSA-N
XLogP5.30
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57404695
3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 626962
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 10599726
3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one
CID 136506816
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide
CID 57406233
ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 163585997
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid
CID 57406955
2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57405210
3,5,6-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 54466070
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one
CID 53492213
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one
CID 57405049

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one (CID 1849) is 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one is CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O.
What is the InChIKey of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is HKKPHUAEOHCSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-13(2)5-11-17-20(27)18(12-6-14(3)4)25-19(21(17)28)22(29)23(30)24(31-25)15-7-9-16(26)10-8-15/h5-10,26-28,30H,11-12H2,1-4H3.
What are the key properties of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 422.48 g/mol, XLogP of 5.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 1849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).