(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione

C21H20O6 — CID 68552536

IUPAC(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2c(O)cccc2OC)cc1O
InChIInChI=1S/C21H20O6/c1-26-20-5-3-4-18(24)17(20)10-9-16(23)13-15(22)8-6-14-7-11-21(27-2)19(25)12-14/h3-12,24-25H,13H2,1-2H3/b8-6+,10-9+
InChIKeyOJPJGGALSXXASL-QGHYKFKQSA-N
MW368.39 g/mol
LogP3.37
Rot. Bonds8

About (1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68552536) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68552536
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2c(O)cccc2OC)cc1O
InChIInChI=1S/C21H20O6/c1-26-20-5-3-4-18(24)17(20)10-9-16(23)13-15(22)8-6-14-7-11-21(27-2)19(25)12-14/h3-12,24-25H,13H2,1-2H3/b8-6+,10-9+
InChIKeyOJPJGGALSXXASL-QGHYKFKQSA-N
XLogP3.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
(1E,6E)-1-(2,3-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68547475
1-(3-hydroxy-4-methoxyphenyl)-7-naphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 68550038
1-(4-fluoro-3-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553866
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
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 155559259
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 68571387
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione
CID 68551455
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 68552536) is (1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2c(O)cccc2OC)cc1O.
What is the InChIKey of (1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is OJPJGGALSXXASL-QGHYKFKQSA-N. The full InChI is InChI=1S/C21H20O6/c1-26-20-5-3-4-18(24)17(20)10-9-16(23)13-15(22)8-6-14-7-11-21(27-2)19(25)12-14/h3-12,24-25H,13H2,1-2H3/b8-6+,10-9+.
What are the key properties of (1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 368.39 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68552536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).