8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

C25H28O6 — CID 162917893

IUPAC8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCCC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2=O
InChIInChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20(28)21-22(29)23(30)24(31-25(18)21)16-8-10-17(26)11-9-16/h5,7-11,13,23-24,26-28,30H,4,6,12H2,1-3H3
InChIKeyZLLJYAHSJDPPOJ-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.72
Rot. Bonds6

About 8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 162917893) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID162917893
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCCC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2=O
InChIInChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20(28)21-22(29)23(30)24(31-25(18)21)16-8-10-17(26)11-9-16/h5,7-11,13,23-24,26-28,30H,4,6,12H2,1-3H3
InChIKeyZLLJYAHSJDPPOJ-UHFFFAOYSA-N
XLogP4.72
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14540008
(2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 101480805
(2R,3S)-2-(2,6-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163026378
(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 124903924
(2R,3R)-6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 162856949
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 54494857
(3S)-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162884821
(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one
CID 163103401
8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one
CID 156751551
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 102444397
[6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 72995162
(2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163189698

Frequently Asked Questions

What is the IUPAC name of 8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (CID 162917893) is 8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2=O.
What is the InChIKey of 8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is ZLLJYAHSJDPPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20(28)21-22(29)23(30)24(31-25(18)21)16-8-10-17(26)11-9-16/h5,7-11,13,23-24,26-28,30H,4,6,12H2,1-3H3.
What are the key properties of 8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 424.49 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162917893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).