(1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one

C21H20O6 — CID 88559652

IUPAC(1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)cc2O)c(O)c1
InChIInChI=1S/C21H20O6/c1-27-19-9-6-16(21(26)12-19)5-8-18(24)11-17(23)7-4-15-3-2-14(13-22)10-20(15)25/h2-12,22,24-26H,13H2,1H3/b7-4+,8-5+,18-11-
InChIKeyFLISYWUHSATDHQ-MGAKGEGGSA-N
MW368.39 g/mol
LogP3.34
Rot. Bonds7

About (1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 88559652) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID88559652
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)cc2O)c(O)c1
InChIInChI=1S/C21H20O6/c1-27-19-9-6-16(21(26)12-19)5-8-18(24)11-17(23)7-4-15-3-2-14(13-22)10-20(15)25/h2-12,22,24-26H,13H2,1H3/b7-4+,8-5+,18-11-
InChIKeyFLISYWUHSATDHQ-MGAKGEGGSA-N
XLogP3.34
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123460044
(1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 59695569
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553838
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
CID 10842631
(E)-3-(2-hydroxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 89317529
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
5-methoxy-2-[(E)-prop-1-enyl]phenol
CID 18539717
1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733
(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one
CID 127027135
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
3-(2-hydroxy-4-methoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 70432171

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one (CID 88559652) is (1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one is COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)cc2O)c(O)c1.
What is the InChIKey of (1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is FLISYWUHSATDHQ-MGAKGEGGSA-N. The full InChI is InChI=1S/C21H20O6/c1-27-19-9-6-16(21(26)12-19)5-8-18(24)11-17(23)7-4-15-3-2-14(13-22)10-20(15)25/h2-12,22,24-26H,13H2,1H3/b7-4+,8-5+,18-11-.
What are the key properties of (1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 368.39 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 88559652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).