2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one

C21H20O7 — CID 5315127

IUPAC2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
SMILESCOc1c(-c2cc(O)c(O)c(CC=C(C)C)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C21H20O7/c1-10(2)4-5-11-6-12(7-15(24)18(11)25)20-21(27-3)19(26)17-14(23)8-13(22)9-16(17)28-20/h4,6-9,22-25H,5H2,1-3H3
InChIKeyVCKYLOIMXUHPDA-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.80
Rot. Bonds4

About 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one

2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one (PubChem CID 5315127) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one.

Molecular Properties

Compound Name2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
PubChem CID5315127
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
SMILESCOc1c(-c2cc(O)c(O)c(CC=C(C)C)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C21H20O7/c1-10(2)4-5-11-6-12(7-15(24)18(11)25)20-21(27-3)19(26)17-14(23)8-13(22)9-16(17)28-20/h4,6-9,22-25H,5H2,1-3H3
InChIKeyVCKYLOIMXUHPDA-UHFFFAOYSA-N
XLogP3.80
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.80
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-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 10343070
4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate
CID 90658078
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 74978437
5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 171457615
2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 53363478
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91374192
5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
CID 162859073
3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromen-4-one
CID 162918736
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 15479950

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one?
The IUPAC name of 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one (CID 5315127) is 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one.
What is the SMILES notation for 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one?
The canonical SMILES for 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one is COc1c(-c2cc(O)c(O)c(CC=C(C)C)c2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one?
The InChIKey is VCKYLOIMXUHPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-10(2)4-5-11-6-12(7-15(24)18(11)25)20-21(27-3)19(26)17-14(23)8-13(22)9-16(17)28-20/h4,6-9,22-25H,5H2,1-3H3.
What are the key properties of 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one?
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one has a molecular weight of 384.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one is sourced from PubChem (CID 5315127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).