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

C26H28O7 — CID 162944028

IUPAC2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1cc(O)c(O)cc1-c1oc2cc(O)c(CC=C(C)C)c(O)c2c(=O)c1CC=C(C)C
InChIInChI=1S/C26H28O7/c1-13(2)6-8-15-18(27)11-22-23(24(15)30)25(31)16(9-7-14(3)4)26(33-22)17-10-19(28)20(29)12-21(17)32-5/h6-7,10-12,27-30H,8-9H2,1-5H3
InChIKeySAYLVVWOWASTOM-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.31
Rot. Bonds6

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

2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one (PubChem CID 162944028) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
PubChem CID162944028
Molecular FormulaC26H28O7
Molecular Weight452.50 g/mol
Exact Mass452.18
IUPAC Name2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1cc(O)c(O)cc1-c1oc2cc(O)c(CC=C(C)C)c(O)c2c(=O)c1CC=C(C)C
InChIInChI=1S/C26H28O7/c1-13(2)6-8-15-18(27)11-22-23(24(15)30)25(31)16(9-7-14(3)4)26(33-22)17-10-19(28)20(29)12-21(17)32-5/h6-7,10-12,27-30H,8-9H2,1-5H3
InChIKeySAYLVVWOWASTOM-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
CID 162859073
3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 163585997
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
CID 21147603
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 10343070
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-nitrosoxanthen-9-one
CID 144550305
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
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
6-[2-(dimethylamino)ethoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 10050886
2-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91394077

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one (CID 162944028) is 2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one is COc1cc(O)c(O)cc1-c1oc2cc(O)c(CC=C(C)C)c(O)c2c(=O)c1CC=C(C)C.
What is the InChIKey of 2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is SAYLVVWOWASTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O7/c1-13(2)6-8-15-18(27)11-22-23(24(15)30)25(31)16(9-7-14(3)4)26(33-22)17-10-19(28)20(29)12-21(17)32-5/h6-7,10-12,27-30H,8-9H2,1-5H3.
What are the key properties of 2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one?
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-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 2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 162944028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).