7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one

C16H12O7 — CID 162854650

IUPAC7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one
SMILESO=C1C(=Cc2cc(O)c(O)c(O)c2O)COc2cc(O)ccc21
InChIInChI=1S/C16H12O7/c17-9-1-2-10-12(5-9)23-6-8(13(10)19)3-7-4-11(18)15(21)16(22)14(7)20/h1-5,17-18,20-22H,6H2
InChIKeyYMPUCNLVTHKXGE-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.87
Rot. Bonds1

About 7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one

7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one (PubChem CID 162854650) has the molecular formula C16H12O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is 7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one
PubChem CID162854650
Molecular FormulaC16H12O7
Molecular Weight316.27 g/mol
Exact Mass316.06
IUPAC Name7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one
SMILESO=C1C(=Cc2cc(O)c(O)c(O)c2O)COc2cc(O)ccc21
InChIInChI=1S/C16H12O7/c17-9-1-2-10-12(5-9)23-6-8(13(10)19)3-7-4-11(18)15(21)16(22)14(7)20/h1-5,17-18,20-22H,6H2
InChIKeyYMPUCNLVTHKXGE-UHFFFAOYSA-N
XLogP1.87
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3E)-7-hydroxy-3-[(3,4,5-trihydroxyphenyl)methylidene]chromen-4-one
CID 12000523
(3E)-6-hydroxy-3-[(2-methoxyphenyl)methylidene]chromen-4-one
CID 162395287
(3E)-7-hydroxy-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]chromen-4-one
CID 118734124
(3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one
CID 15484393
(3E)-6-bromo-3-[(3-hydroxyphenyl)methylidene]chromen-4-one
CID 18149932
6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid
CID 158823032
(7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
CID 60602664
(3Z)-7-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6444482
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
2-(1-benzofuran-3-ylidenemethyl)phenol
CID 175329416
(3E)-7-ethoxy-3-[(3-hydroxy-4-methoxyphenyl)methylidene]chromen-4-one
CID 24987392
(3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one
CID 134144370

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one?
The IUPAC name of 7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one (CID 162854650) is 7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one?
The canonical SMILES for 7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one is O=C1C(=Cc2cc(O)c(O)c(O)c2O)COc2cc(O)ccc21.
What is the InChIKey of 7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one?
The InChIKey is YMPUCNLVTHKXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7/c17-9-1-2-10-12(5-9)23-6-8(13(10)19)3-7-4-11(18)15(21)16(22)14(7)20/h1-5,17-18,20-22H,6H2.
What are the key properties of 7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one?
7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one has a molecular weight of 316.27 g/mol, XLogP of 1.87, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-[(2,3,4,5-tetrahydroxyphenyl)methylidene]chromen-4-one is sourced from PubChem (CID 162854650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).