(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one

C15H12O6 — CID 70318924

IUPAC(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one
SMILESO=C1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C15H12O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,15-19H,6H2/t15-/m0/s1
InChIKeyNTNWIYXAYIKFSF-HNNXBMFYSA-N
MW288.25 g/mol
LogP1.75
Rot. Bonds1

About (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one (PubChem CID 70318924) has the molecular formula C15H12O6 and a molecular weight of 288.25 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one
PubChem CID70318924
Molecular FormulaC15H12O6
Molecular Weight288.25 g/mol
Exact Mass288.06
IUPAC Name(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one
SMILESO=C1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C15H12O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,15-19H,6H2/t15-/m0/s1
InChIKeyNTNWIYXAYIKFSF-HNNXBMFYSA-N
XLogP1.75
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.75
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'}

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Related Compounds

(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-3-one
CID 101023174
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
butanedioic acid;bis((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol)
CID 175541831
(3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol
CID 118886882
(2R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-2H-chromene-3,5,7-triol
CID 101483199
methyl 4-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-oxo-4H-chromen-7-yl]oxy]-3-oxobutanoate
CID 70546927
3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol
CID 75178413
(3R)-2-(3,4-dihydroxyphenyl)-3-methyl-2,4-dihydrochromene-3,5,7-triol
CID 71260763
(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
CID 143454055
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
CID 69138980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one?
The IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one (CID 70318924) is (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one.
What is the SMILES notation for (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one?
The canonical SMILES for (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one is O=C1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one?
The InChIKey is NTNWIYXAYIKFSF-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H12O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,15-19H,6H2/t15-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one?
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one has a molecular weight of 288.25 g/mol, XLogP of 1.75, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one is sourced from PubChem (CID 70318924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).