2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one

C15H12O5 — CID 53461819

IUPAC2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc(O)c(O)c2)Oc2cccc(O)c21
InChIInChI=1S/C15H12O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-6,14,16-18H,7H2
InChIKeySYUIRXCFFYBPPV-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.51
Rot. Bonds1

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one

2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one (PubChem CID 53461819) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
PubChem CID53461819
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc(O)c(O)c2)Oc2cccc(O)c21
InChIInChI=1S/C15H12O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-6,14,16-18H,7H2
InChIKeySYUIRXCFFYBPPV-UHFFFAOYSA-N
XLogP2.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-hydroxy-2-(4-hydroxy-3-methylphenyl)-2,3-dihydrochromen-4-one
CID 71083960
2-(3,5-dichloro-4-hydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
CID 171343097
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 163064511
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 70232989
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
CID 162858034
5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxybenzaldehyde
CID 102127187
2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 11483087
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;N,N-dimethylmethanamine
CID 174718034
7-amino-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 138485078
(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one;ethane
CID 143810700
potassium 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 46841773

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one (CID 53461819) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one is O=C1CC(c2ccc(O)c(O)c2)Oc2cccc(O)c21.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one?
The InChIKey is SYUIRXCFFYBPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-6,14,16-18H,7H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one?
2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one has a molecular weight of 272.26 g/mol, XLogP of 2.51, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 53461819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).