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

C21H20O6 — CID 162859073

IUPAC5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1cc(O)ccc1-c1oc2cc(O)cc(O)c2c(=O)c1CC=C(C)C
InChIInChI=1S/C21H20O6/c1-11(2)4-6-15-20(25)19-16(24)8-13(23)10-18(19)27-21(15)14-7-5-12(22)9-17(14)26-3/h4-5,7-10,22-24H,6H2,1-3H3
InChIKeyQWUWEVIBWLBNJT-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.09
Rot. Bonds4

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

5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 162859073) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
PubChem CID162859073
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1cc(O)ccc1-c1oc2cc(O)cc(O)c2c(=O)c1CC=C(C)C
InChIInChI=1S/C21H20O6/c1-11(2)4-6-15-20(25)19-16(24)8-13(23)10-18(19)27-21(15)14-7-5-12(22)9-17(14)26-3/h4-5,7-10,22-24H,6H2,1-3H3
InChIKeyQWUWEVIBWLBNJT-UHFFFAOYSA-N
XLogP4.09
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.09
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
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91374192
5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 45113120
2-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91394077
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one
CID 25116816
2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 53363478
magnesium bis(2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-4-oxochromen-3-olate)
CID 11585501
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 5315127
2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dienyl)-7-hydroxychromen-4-one
CID 71438276
7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 25115657
cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 70292403
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 15478905

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one (CID 162859073) is 5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one is COc1cc(O)ccc1-c1oc2cc(O)cc(O)c2c(=O)c1CC=C(C)C.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is QWUWEVIBWLBNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-11(2)4-6-15-20(25)19-16(24)8-13(23)10-18(19)27-21(15)14-7-5-12(22)9-17(14)26-3/h4-5,7-10,22-24H,6H2,1-3H3.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one?
5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 368.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 162859073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).