1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one

C21H20O6 — CID 173073323

IUPAC1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one
SMILES[2H]C(C(=O)C=C(O)C([2H])=C([2H])c1ccc(O)c(OC([2H])([2H])[2H])c1)=C([2H])c1ccc(O)c(OC([2H])([2H])[2H])c1
InChIInChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/i1D3,2D3,3D,4D,7D,8D
InChIKeyZIUSSTSXXLLKKK-GVQRMYOSSA-N
MW378.45 g/mol
LogP3.85
Rot. Bonds9

About 1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one

1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one (PubChem CID 173073323) has the molecular formula C21H20O6 and a molecular weight of 378.45 g/mol. Its IUPAC name is 1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one
PubChem CID173073323
Molecular FormulaC21H20O6
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one
SMILES[2H]C(C(=O)C=C(O)C([2H])=C([2H])c1ccc(O)c(OC([2H])([2H])[2H])c1)=C([2H])c1ccc(O)c(OC([2H])([2H])[2H])c1
InChIInChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/i1D3,2D3,3D,4D,7D,8D
InChIKeyZIUSSTSXXLLKKK-GVQRMYOSSA-N
XLogP3.85
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.85
H-Bond Donors ≤ 53
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

bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal
CID 46175117
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
4-bromo-2-(trideuteriomethoxy)phenol
CID 10774644
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
(4Z)-5-hydroxy-7-(4-hydroxy-3-(125I)iodo-5-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 165367501
2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
CID 90861324
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-nitrophenyl)hepta-1,4,6-trien-3-one
CID 175836037

Frequently Asked Questions

What is the IUPAC name of 1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one?
The IUPAC name of 1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one (CID 173073323) is 1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one.
What is the SMILES notation for 1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one?
The canonical SMILES for 1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one is [2H]C(C(=O)C=C(O)C([2H])=C([2H])c1ccc(O)c(OC([2H])([2H])[2H])c1)=C([2H])c1ccc(O)c(OC([2H])([2H])[2H])c1.
What is the InChIKey of 1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one?
The InChIKey is ZIUSSTSXXLLKKK-GVQRMYOSSA-N. The full InChI is InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/i1D3,2D3,3D,4D,7D,8D.
What are the key properties of 1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one?
1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one has a molecular weight of 378.45 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one is sourced from PubChem (CID 173073323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).