[(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate

C25H36O6 — CID 71574037

IUPAC[(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate
SMILESCC(=O)OC(CC/C(C)=C/CCC(=O)c1ccc(O)cc1O)C(C)(O)CCC=C(C)C
InChIInChI=1S/C25H36O6/c1-17(2)8-7-15-25(5,30)24(31-19(4)26)14-11-18(3)9-6-10-22(28)21-13-12-20(27)16-23(21)29/h8-9,12-13,16,24,27,29-30H,6-7,10-11,14-15H2,1-5H3/b18-9+
InChIKeyJDVWBXDBNKCEEE-GIJQJNRQSA-N
MW432.56 g/mol
LogP5.22
Rot. Bonds12

About [(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate

[(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate (PubChem CID 71574037) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate.

Molecular Properties

Compound Name[(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate
PubChem CID71574037
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate
SMILESCC(=O)OC(CC/C(C)=C/CCC(=O)c1ccc(O)cc1O)C(C)(O)CCC=C(C)C
InChIInChI=1S/C25H36O6/c1-17(2)8-7-15-25(5,30)24(31-19(4)26)14-11-18(3)9-6-10-22(28)21-13-12-20(27)16-23(21)29/h8-9,12-13,16,24,27,29-30H,6-7,10-11,14-15H2,1-5H3/b18-9+
InChIKeyJDVWBXDBNKCEEE-GIJQJNRQSA-N
XLogP5.22
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate
CID 162904726
(4E,7E)-1-(2,4-dihydroxyphenyl)-3,4,8,12-tetramethyltrideca-4,7,11-trien-1-one
CID 71574038
[(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate
CID 24801245
1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one
CID 57243748
[(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate
CID 162905958
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
(3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
CID 74319234
[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717
1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone
CID 24761036
1-(2,4-dihydroxyphenyl)-3-ethenyl-3,7,11-trimethyldodeca-6,10-diene-1,9-dione
CID 85180308
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
(6E,10S,11S,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaene-10,11-diol
CID 10456150

Frequently Asked Questions

What is the IUPAC name of [(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate?
The IUPAC name of [(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate (CID 71574037) is [(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate.
What is the SMILES notation for [(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate?
The canonical SMILES for [(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate is CC(=O)OC(CC/C(C)=C/CCC(=O)c1ccc(O)cc1O)C(C)(O)CCC=C(C)C.
What is the InChIKey of [(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate?
The InChIKey is JDVWBXDBNKCEEE-GIJQJNRQSA-N. The full InChI is InChI=1S/C25H36O6/c1-17(2)8-7-15-25(5,30)24(31-19(4)26)14-11-18(3)9-6-10-22(28)21-13-12-20(27)16-23(21)29/h8-9,12-13,16,24,27,29-30H,6-7,10-11,14-15H2,1-5H3/b18-9+.
What are the key properties of [(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate?
[(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate has a molecular weight of 432.56 g/mol, XLogP of 5.22, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate is sourced from PubChem (CID 71574037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).