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

C26H28O7 — CID 10599726

IUPAC3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1cc(-c2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2O)ccc1O
InChIInChI=1S/C26H28O7/c1-13(2)6-9-16-21(28)17(10-7-14(3)4)26-20(22(16)29)23(30)24(31)25(33-26)15-8-11-18(27)19(12-15)32-5/h6-8,11-12,27-29,31H,9-10H2,1-5H3
InChIKeyYRKLNCSPCWVPPC-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.31
Rot. Bonds6

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

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one (PubChem CID 10599726) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
PubChem CID10599726
Molecular FormulaC26H28O7
Molecular Weight452.50 g/mol
Exact Mass452.18
IUPAC Name3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1cc(-c2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2O)ccc1O
InChIInChI=1S/C26H28O7/c1-13(2)6-9-16-21(28)17(10-7-14(3)4)26-20(22(16)29)23(30)24(31)25(33-26)15-8-11-18(27)19(12-15)32-5/h6-8,11-12,27-29,31H,9-10H2,1-5H3
InChIKeyYRKLNCSPCWVPPC-UHFFFAOYSA-N
XLogP5.31
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 15719494
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 1849
2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57405210
2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57404695
3,5,6,7,8-pentahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 178063472
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one
CID 53492213
3,5,7,8-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 15907673
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid
CID 57406955
ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide
CID 57406233
3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 626962
3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one
CID 136506816

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one (CID 10599726) is 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one is COc1cc(-c2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2O)ccc1O.
What is the InChIKey of 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is YRKLNCSPCWVPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O7/c1-13(2)6-9-16-21(28)17(10-7-14(3)4)26-20(22(16)29)23(30)24(31)25(33-26)15-8-11-18(27)19(12-15)32-5/h6-8,11-12,27-29,31H,9-10H2,1-5H3.
What are the key properties of 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 452.50 g/mol, XLogP of 5.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 10599726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).