(2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate

C15H11O7- — CID 90658763

IUPAC(2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate
SMILESO=C1C[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)cc([O-])c21
InChIInChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/p-1/t12-/m0/s1
InChIKeyUSQXPEWRYWRRJD-LBPRGKRZSA-M
MW303.25 g/mol
LogP1.29
Rot. Bonds1

About (2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate

(2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate (PubChem CID 90658763) has the molecular formula C15H11O7- and a molecular weight of 303.25 g/mol. Its IUPAC name is (2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate.

Molecular Properties

Compound Name(2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate
PubChem CID90658763
Molecular FormulaC15H11O7-
Molecular Weight303.25 g/mol
Exact Mass303.05
IUPAC Name(2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate
SMILESO=C1C[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)cc([O-])c21
InChIInChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/p-1/t12-/m0/s1
InChIKeyUSQXPEWRYWRRJD-LBPRGKRZSA-M
XLogP1.29
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 11483087
2-(3,5-dichloro-4-hydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 169195842
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;N,N-dimethylmethanamine
CID 174718034
(2R,3R)-3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate
CID 25244375
(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one;ethane
CID 143810700
5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxybenzaldehyde
CID 102127187
(2R)-5,7-dihydroxy-2-(3-hydroxy-5-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163062623
(2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 147432938
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 10356745
5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162859552
5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one
CID 88874360

Frequently Asked Questions

What is the IUPAC name of (2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate?
The IUPAC name of (2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate (CID 90658763) is (2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate.
What is the SMILES notation for (2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate?
The canonical SMILES for (2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate is O=C1C[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)cc([O-])c21.
What is the InChIKey of (2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate?
The InChIKey is USQXPEWRYWRRJD-LBPRGKRZSA-M. The full InChI is InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/p-1/t12-/m0/s1.
What are the key properties of (2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate?
(2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate has a molecular weight of 303.25 g/mol, XLogP of 1.29, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate is sourced from PubChem (CID 90658763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).