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

C21H20O6 — CID 68550640

IUPAC(1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1c(O)cccc1/C=C/C(=O)CC(=O)/C=C/c1cccc(O)c1OC
InChIInChI=1S/C21H20O6/c1-26-20-14(5-3-7-18(20)24)9-11-16(22)13-17(23)12-10-15-6-4-8-19(25)21(15)27-2/h3-12,24-25H,13H2,1-2H3/b11-9+,12-10+
InChIKeyUFSFIQGEAMXZRU-WGDLNXRISA-N
MW368.39 g/mol
LogP3.37
Rot. Bonds8

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

(1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68550640) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68550640
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1c(O)cccc1/C=C/C(=O)CC(=O)/C=C/c1cccc(O)c1OC
InChIInChI=1S/C21H20O6/c1-26-20-14(5-3-7-18(20)24)9-11-16(22)13-17(23)12-10-15-6-4-8-19(25)21(15)27-2/h3-12,24-25H,13H2,1-2H3/b11-9+,12-10+
InChIKeyUFSFIQGEAMXZRU-WGDLNXRISA-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

ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
(1E,6E)-1-(2,3-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68547475
(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 68553300
6-(2-hydroxyphenyl)hex-5-ene-2,4-dione
CID 91017486
ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
CID 174504187
(E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one
CID 15094917
(E)-3-(2,3-dimethoxyphenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163798
3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid
CID 69144413
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(E)-3-(2-methoxy-3-phenylphenyl)prop-2-enoic acid
CID 170872372
1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553838
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 68550640) is (1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1c(O)cccc1/C=C/C(=O)CC(=O)/C=C/c1cccc(O)c1OC.
What is the InChIKey of (1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is UFSFIQGEAMXZRU-WGDLNXRISA-N. The full InChI is InChI=1S/C21H20O6/c1-26-20-14(5-3-7-18(20)24)9-11-16(22)13-17(23)12-10-15-6-4-8-19(25)21(15)27-2/h3-12,24-25H,13H2,1-2H3/b11-9+,12-10+.
What are the key properties of (1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(3-hydroxy-2-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)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68550640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).