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

C21H20O10 — CID 87090756

IUPAC(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC(O)(O)O)c2O)ccc1O
InChIInChI=1S/C21H20O10/c1-30-18-10-12(3-8-16(18)24)2-6-14(22)11-15(23)7-4-13-5-9-17(25)20(19(13)26)31-21(27,28)29/h2-10,24-29H,11H2,1H3/b6-2+,7-4+
InChIKeyRPCZIVGBMPERPP-DDEVBNQJSA-N
MW432.38 g/mol
LogP1.03
Rot. Bonds9

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

(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 87090756) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID87090756
Molecular FormulaC21H20O10
Molecular Weight432.38 g/mol
Exact Mass432.11
IUPAC Name(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC(O)(O)O)c2O)ccc1O
InChIInChI=1S/C21H20O10/c1-30-18-10-12(3-8-16(18)24)2-6-14(22)11-15(23)7-4-13-5-9-17(25)20(19(13)26)31-21(27,28)29/h2-10,24-29H,11H2,1H3/b6-2+,7-4+
InChIKeyRPCZIVGBMPERPP-DDEVBNQJSA-N
XLogP1.03
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 51.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene
CID 174545642
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
CID 174827534
CID 174827534
azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione
CID 174959278
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67334201
2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzaldehyde
CID 21338011
1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106678
1-(2,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550268
(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-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 87090756) is (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC(O)(O)O)c2O)ccc1O.
What is the InChIKey of (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is RPCZIVGBMPERPP-DDEVBNQJSA-N. The full InChI is InChI=1S/C21H20O10/c1-30-18-10-12(3-8-16(18)24)2-6-14(22)11-15(23)7-4-13-5-9-17(25)20(19(13)26)31-21(27,28)29/h2-10,24-29H,11H2,1H3/b6-2+,7-4+.
What are the key properties of (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 432.38 g/mol, XLogP of 1.03, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 87090756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).