(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

C81H74O21 — CID 158866667

IUPAC(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(O)c(CO)c2)ccc1O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(CO)c2)ccc1O.O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1.O=C(C=C(O)/C=C/c1ccc(O)c(CO)c1)/C=C/c1ccc(O)cc1
InChIInChI=1S/2C21H20O6.C20H18O5.C19H16O4/c2*1-27-21-11-15(5-9-20(21)26)3-7-18(24)12-17(23)6-2-14-4-8-19(25)16(10-14)13-22;21-13-16-11-15(5-10-20(16)25)4-9-19(24)12-18(23)8-3-14-1-6-17(22)7-2-14;20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h2-11,22,25-26H,12-13H2,1H3;2-12,22-23,25-26H,13H2,1H3;1-12,21-22,24-25H,13H2;1-13,20-22H/b6-2+,7-3+;6-2+,7-3+,17-12?;8-3+,9-4+,19-12?;11-5+,12-6+,18-13-
InChIKeyLIYYKBDHMOBLBG-OUOHVABWSA-N
MW1383.46 g/mol
LogP13.35
Rot. Bonds26

About (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 158866667) has the molecular formula C81H74O21 and a molecular weight of 1383.46 g/mol. Its IUPAC name is (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID158866667
Molecular FormulaC81H74O21
Molecular Weight1383.46 g/mol
Exact Mass1382.47
IUPAC Name(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(O)c(CO)c2)ccc1O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(CO)c2)ccc1O.O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1.O=C(C=C(O)/C=C/c1ccc(O)c(CO)c1)/C=C/c1ccc(O)cc1
InChIInChI=1S/2C21H20O6.C20H18O5.C19H16O4/c2*1-27-21-11-15(5-9-20(21)26)3-7-18(24)12-17(23)6-2-14-4-8-19(25)16(10-14)13-22;21-13-16-11-15(5-10-20(16)25)4-9-19(24)12-18(23)8-3-14-1-6-17(22)7-2-14;20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h2-11,22,25-26H,12-13H2,1H3;2-12,22-23,25-26H,13H2,1H3;1-12,21-22,24-25H,13H2;1-13,20-22H/b6-2+,7-3+;6-2+,7-3+,17-12?;8-3+,9-4+,19-12?;11-5+,12-6+,18-13-
InChIKeyLIYYKBDHMOBLBG-OUOHVABWSA-N
XLogP13.35
TPSA387.03 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001383.46
LogP ≤ 513.35
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione with MolForge

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Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(1Z,4E)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)penta-1,4-dien-3-one
CID 71770064
(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal
CID 46175117
CID 174827534
CID 174827534

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 158866667) is (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(O)c(CO)c2)ccc1O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(CO)c2)ccc1O.O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1.O=C(C=C(O)/C=C/c1ccc(O)c(CO)c1)/C=C/c1ccc(O)cc1.
What is the InChIKey of (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is LIYYKBDHMOBLBG-OUOHVABWSA-N. The full InChI is InChI=1S/2C21H20O6.C20H18O5.C19H16O4/c2*1-27-21-11-15(5-9-20(21)26)3-7-18(24)12-17(23)6-2-14-4-8-19(25)16(10-14)13-22;21-13-16-11-15(5-10-20(16)25)4-9-19(24)12-18(23)8-3-14-1-6-17(22)7-2-14;20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h2-11,22,25-26H,12-13H2,1H3;2-12,22-23,25-26H,13H2,1H3;1-12,21-22,24-25H,13H2;1-13,20-22H/b6-2+,7-3+;6-2+,7-3+,17-12?;8-3+,9-4+,19-12?;11-5+,12-6+,18-13-.
What are the key properties of (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 1383.46 g/mol, XLogP of 13.35, 26 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 158866667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).