1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one

C25H28O5 — CID 20979885

IUPAC1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one
SMILESCC(C)=CCCC(C)=CCc1cc(C=CC(=O)c2cccc(O)c2O)cc(O)c1O
InChIInChI=1S/C25H28O5/c1-16(2)6-4-7-17(3)10-12-19-14-18(15-23(28)24(19)29)11-13-21(26)20-8-5-9-22(27)25(20)30/h5-6,8-11,13-15,27-30H,4,7,12H2,1-3H3
InChIKeyJSIPCZBVELXJFH-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.64
Rot. Bonds8

About 1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one

1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one (PubChem CID 20979885) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one
PubChem CID20979885
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one
SMILESCC(C)=CCCC(C)=CCc1cc(C=CC(=O)c2cccc(O)c2O)cc(O)c1O
InChIInChI=1S/C25H28O5/c1-16(2)6-4-7-17(3)10-12-19-14-18(15-23(28)24(19)29)11-13-21(26)20-8-5-9-22(27)25(20)30/h5-6,8-11,13-15,27-30H,4,7,12H2,1-3H3
InChIKeyJSIPCZBVELXJFH-UHFFFAOYSA-N
XLogP5.64
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 72776640
1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 74819221
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 42607582
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 101244828
1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 91431621
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
CID 25244264
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4,5-dihydroxybenzoic acid
CID 25010746
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 5316802
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
(E)-1-[2-hydroxy-4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 58856683
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 164940293
2-[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-diol
CID 56928124

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one?
The IUPAC name of 1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one (CID 20979885) is 1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one?
The canonical SMILES for 1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one is CC(C)=CCCC(C)=CCc1cc(C=CC(=O)c2cccc(O)c2O)cc(O)c1O.
What is the InChIKey of 1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one?
The InChIKey is JSIPCZBVELXJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c1-16(2)6-4-7-17(3)10-12-19-14-18(15-23(28)24(19)29)11-13-21(26)20-8-5-9-22(27)25(20)30/h5-6,8-11,13-15,27-30H,4,7,12H2,1-3H3.
What are the key properties of 1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one?
1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one has a molecular weight of 408.49 g/mol, XLogP of 5.64, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 20979885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).