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

C21H20O6 — CID 123460044

IUPAC(1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=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/h2-10,12,22,25-26H,11,13H2,1H3/b7-4+,8-5+
InChIKeyGLUNFCFXCXSUDL-NSLJXJERSA-N
MW368.39 g/mol
LogP2.85
Rot. Bonds8

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

(1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 123460044) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID123460044
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=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/h2-10,12,22,25-26H,11,13H2,1H3/b7-4+,8-5+
InChIKeyGLUNFCFXCXSUDL-NSLJXJERSA-N
XLogP2.85
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.85
H-Bond Donors ≤ 53
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

(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
1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553838
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
(E)-3-(2-hydroxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 89317529
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
3-(2-hydroxy-4-methoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 70432171
(E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one
CID 157487353
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909
(2E,4E)-5-(2-hydroxy-4-methoxyphenyl)-1-(4-hydroxyphenyl)penta-2,4-dien-1-one
CID 127037969
4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol
CID 176845664

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 123460044) is (1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(CO)cc2O)c(O)c1.
What is the InChIKey of (1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is GLUNFCFXCXSUDL-NSLJXJERSA-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/h2-10,12,22,25-26H,11,13H2,1H3/b7-4+,8-5+.
What are the key properties of (1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 368.39 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 123460044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).