(1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C23H20O5 — CID 68551126

IUPAC(1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/C1=COC=C(C2=CC=CCC2)O1)CC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C23H20O5/c24-19-9-6-17(7-10-19)8-11-20(25)14-21(26)12-13-22-15-27-16-23(28-22)18-4-2-1-3-5-18/h1-2,4,6-13,15-16,24H,3,5,14H2/b11-8+,13-12+
InChIKeyGHZBDUHJOFGYMY-OWKCIBLPSA-N
MW376.41 g/mol
LogP4.50
Rot. Bonds7

About (1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68551126) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is (1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68551126
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name(1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/C1=COC=C(C2=CC=CCC2)O1)CC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C23H20O5/c24-19-9-6-17(7-10-19)8-11-20(25)14-21(26)12-13-22-15-27-16-23(28-22)18-4-2-1-3-5-18/h1-2,4,6-13,15-16,24H,3,5,14H2/b11-8+,13-12+
InChIKeyGHZBDUHJOFGYMY-OWKCIBLPSA-N
XLogP4.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 68551126) is (1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is O=C(/C=C/C1=COC=C(C2=CC=CCC2)O1)CC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of (1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is GHZBDUHJOFGYMY-OWKCIBLPSA-N. The full InChI is InChI=1S/C23H20O5/c24-19-9-6-17(7-10-19)8-11-20(25)14-21(26)12-13-22-15-27-16-23(28-22)18-4-2-1-3-5-18/h1-2,4,6-13,15-16,24H,3,5,14H2/b11-8+,13-12+.
What are the key properties of (1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 376.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68551126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).