2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one

C20H19NO7 — CID 166451787

IUPAC2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one
SMILESO=c1c(OC2CC(O)CCN2)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIInChI=1S/C20H19NO7/c22-11-2-3-13-16(8-11)27-19(10-1-4-14(24)15(25)7-10)20(18(13)26)28-17-9-12(23)5-6-21-17/h1-4,7-8,12,17,21-25H,5-6,9H2
InChIKeyNXSXEWANTHLKIT-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.03
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one

2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one (PubChem CID 166451787) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one
PubChem CID166451787
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one
SMILESO=c1c(OC2CC(O)CCN2)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIInChI=1S/C20H19NO7/c22-11-2-3-13-16(8-11)27-19(10-1-4-14(24)15(25)7-10)20(18(13)26)28-17-9-12(23)5-6-21-17/h1-4,7-8,12,17,21-25H,5-6,9H2
InChIKeyNXSXEWANTHLKIT-UHFFFAOYSA-N
XLogP2.03
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 10295490
2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74977969
3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride
CID 10645870
3-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 123924627
(1S,2R,3S,4R,5R)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 164938252
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 73207269
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 162915285
3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one
CID 23630380
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5320477
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxychromen-4-one
CID 163008904
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 54174440
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 15939939

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one (CID 166451787) is 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one is O=c1c(OC2CC(O)CCN2)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one?
The InChIKey is NXSXEWANTHLKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c22-11-2-3-13-16(8-11)27-19(10-1-4-14(24)15(25)7-10)20(18(13)26)28-17-9-12(23)5-6-21-17/h1-4,7-8,12,17,21-25H,5-6,9H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one?
2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one has a molecular weight of 385.37 g/mol, XLogP of 2.03, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one is sourced from PubChem (CID 166451787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).