(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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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).