5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one

C26H28O6 — CID 21147603

IUPAC5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)c(CC=C(C)C)c(O)cc3o2)c(CC=C(C)C)c1O
InChIInChI=1S/C26H28O6/c1-14(2)6-8-17-16(10-11-21(31-5)25(17)29)22-13-20(28)24-23(32-22)12-19(27)18(26(24)30)9-7-15(3)4/h6-7,10-13,27,29-30H,8-9H2,1-5H3
InChIKeyBSXSKGZEDIWRQA-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.60
Rot. Bonds6

About 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one

5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 21147603) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
PubChem CID21147603
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)c(CC=C(C)C)c(O)cc3o2)c(CC=C(C)C)c1O
InChIInChI=1S/C26H28O6/c1-14(2)6-8-17-16(10-11-21(31-5)25(17)29)22-13-20(28)24-23(32-22)12-19(27)18(26(24)30)9-7-15(3)4/h6-7,10-13,27,29-30H,8-9H2,1-5H3
InChIKeyBSXSKGZEDIWRQA-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

2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 162944028
7-hydroxy-2-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]chromen-4-one
CID 101450486
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
2-(furan-2-yl)-7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 166172029
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 44562556
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 101049552
5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
CID 162859073
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
6-[2-(dimethylamino)ethoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 10050886
3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 86302532
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one (CID 21147603) is 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one is COc1ccc(-c2cc(=O)c3c(O)c(CC=C(C)C)c(O)cc3o2)c(CC=C(C)C)c1O.
What is the InChIKey of 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is BSXSKGZEDIWRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-14(2)6-8-17-16(10-11-21(31-5)25(17)29)22-13-20(28)24-23(32-22)12-19(27)18(26(24)30)9-7-15(3)4/h6-7,10-13,27,29-30H,8-9H2,1-5H3.
What are the key properties of 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one?
5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(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-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 21147603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).