(3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one

C16H12O6 — CID 12000523

IUPAC(3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2cc(O)c(O)c(O)c2)COc2cc(O)ccc21
InChIInChI=1S/C16H12O6/c17-10-1-2-11-14(6-10)22-7-9(15(11)20)3-8-4-12(18)16(21)13(19)5-8/h1-6,17-19,21H,7H2/b9-3+
InChIKeyQDVCKCQMGXFGDF-YCRREMRBSA-N
MW300.27 g/mol
LogP2.17
Rot. Bonds1

About (3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one

(3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one (PubChem CID 12000523) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is (3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one
PubChem CID12000523
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name(3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2cc(O)c(O)c(O)c2)COc2cc(O)ccc21
InChIInChI=1S/C16H12O6/c17-10-1-2-11-14(6-10)22-7-9(15(11)20)3-8-4-12(18)16(21)13(19)5-8/h1-6,17-19,21H,7H2/b9-3+
InChIKeyQDVCKCQMGXFGDF-YCRREMRBSA-N
XLogP2.17
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one
CID 162854650
(3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one
CID 15484393
(3E)-7-hydroxy-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]chromen-4-one
CID 118734124
(3E)-6-bromo-3-[(3-hydroxyphenyl)methylidene]chromen-4-one
CID 18149932
(3Z)-7-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6444482
(3E)-7-ethoxy-3-[(3-hydroxy-4-methoxyphenyl)methylidene]chromen-4-one
CID 24987392
(2E,5E)-2,5-bis[(3,4,5-trihydroxyphenyl)methylidene]cyclopentan-1-one
CID 6479356
(7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
CID 60602664
4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one
CID 175378846
6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid
CID 158823032
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 24662437
(3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one
CID 8861892

Frequently Asked Questions

What is the IUPAC name of (3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one (CID 12000523) is (3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one is O=C1/C(=C/c2cc(O)c(O)c(O)c2)COc2cc(O)ccc21.
What is the InChIKey of (3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one?
The InChIKey is QDVCKCQMGXFGDF-YCRREMRBSA-N. The full InChI is InChI=1S/C16H12O6/c17-10-1-2-11-14(6-10)22-7-9(15(11)20)3-8-4-12(18)16(21)13(19)5-8/h1-6,17-19,21H,7H2/b9-3+.
What are the key properties of (3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one?
(3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one has a molecular weight of 300.27 g/mol, XLogP of 2.17, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one is sourced from PubChem (CID 12000523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).