6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

C25H26O6 — CID 10047854

IUPAC6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O
InChIInChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+
InChIKeyMBIJQAHZUBUPNM-VIZOYTHASA-N
MW422.48 g/mol
LogP5.52
Rot. Bonds6

About 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 10047854) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID10047854
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O
InChIInChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+
InChIKeyMBIJQAHZUBUPNM-VIZOYTHASA-N
XLogP5.52
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 10047854) is 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one is CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O.
What is the InChIKey of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is MBIJQAHZUBUPNM-VIZOYTHASA-N. The full InChI is InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+.
What are the key properties of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 422.48 g/mol, XLogP of 5.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 10047854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).