3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C25H26O6 — CID 59539942

IUPAC3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCC(C)=CCC/C=C/CCc1ccc2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1
InChIInChI=1S/C25H26O6/c1-15(2)8-6-4-3-5-7-9-16-10-11-18-21(12-16)31-25(24(30)22(18)28)17-13-19(26)23(29)20(27)14-17/h3,5,8,10-14,26-27,29-30H,4,6-7,9H2,1-2H3/b5-3+
InChIKeyHNEVYKAAVCGTOR-HWKANZROSA-N
MW422.48 g/mol
LogP5.52
Rot. Bonds7

About 3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one

3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 59539942) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID59539942
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCC(C)=CCC/C=C/CCc1ccc2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1
InChIInChI=1S/C25H26O6/c1-15(2)8-6-4-3-5-7-9-16-10-11-18-21(12-16)31-25(24(30)22(18)28)17-13-19(26)23(29)20(27)14-17/h3,5,8,10-14,26-27,29-30H,4,6-7,9H2,1-2H3/b5-3+
InChIKeyHNEVYKAAVCGTOR-HWKANZROSA-N
XLogP5.52
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The IUPAC name of 3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 59539942) is 3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one.
What is the SMILES notation for 3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The canonical SMILES for 3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one is CC(C)=CCC/C=C/CCc1ccc2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1.
What is the InChIKey of 3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The InChIKey is HNEVYKAAVCGTOR-HWKANZROSA-N. The full InChI is InChI=1S/C25H26O6/c1-15(2)8-6-4-3-5-7-9-16-10-11-18-21(12-16)31-25(24(30)22(18)28)17-13-19(26)23(29)20(27)14-17/h3,5,8,10-14,26-27,29-30H,4,6-7,9H2,1-2H3/b5-3+.
What are the key properties of 3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 422.48 g/mol, XLogP of 5.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 59539942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).