4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one

C20H22NO4+ — CID 7898281

IUPAC4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one
SMILESC[C@H]1C[NH+](Cc2c(O)ccc3c2oc(=O)c2ccccc23)C[C@H](C)O1
InChIInChI=1S/C20H21NO4/c1-12-9-21(10-13(2)24-12)11-17-18(22)8-7-15-14-5-3-4-6-16(14)20(23)25-19(15)17/h3-8,12-13,22H,9-11H2,1-2H3/p+1/t12-,13-/m0/s1
InChIKeyPDSWZIXYNCJANZ-STQMWFEESA-O
MW340.40 g/mol
LogP1.84
Rot. Bonds2

About 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one

4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one (PubChem CID 7898281) has the molecular formula C20H22NO4+ and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one
PubChem CID7898281
Molecular FormulaC20H22NO4+
Molecular Weight340.40 g/mol
Exact Mass340.15
IUPAC Name4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one
SMILESC[C@H]1C[NH+](Cc2c(O)ccc3c2oc(=O)c2ccccc23)C[C@H](C)O1
InChIInChI=1S/C20H21NO4/c1-12-9-21(10-13(2)24-12)11-17-18(22)8-7-15-14-5-3-4-6-16(14)20(23)25-19(15)17/h3-8,12-13,22H,9-11H2,1-2H3/p+1/t12-,13-/m0/s1
InChIKeyPDSWZIXYNCJANZ-STQMWFEESA-O
XLogP1.84
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one
CID 6309365
8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 6920052
3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 6973373
3-hydroxy-4-(morpholin-4-ylmethyl)benzo[c]chromen-6-one
CID 5392010
ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 7157751
3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7481667
8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-naphthalen-1-yl-4-oxo-2-(trifluoromethyl)chromen-7-olate
CID 44663851
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521
(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid
CID 42234471
4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate
CID 3452918
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium
CID 6984327

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one?
The IUPAC name of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one (CID 7898281) is 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one.
What is the SMILES notation for 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one?
The canonical SMILES for 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one is C[C@H]1C[NH+](Cc2c(O)ccc3c2oc(=O)c2ccccc23)C[C@H](C)O1.
What is the InChIKey of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one?
The InChIKey is PDSWZIXYNCJANZ-STQMWFEESA-O. The full InChI is InChI=1S/C20H21NO4/c1-12-9-21(10-13(2)24-12)11-17-18(22)8-7-15-14-5-3-4-6-16(14)20(23)25-19(15)17/h3-8,12-13,22H,9-11H2,1-2H3/p+1/t12-,13-/m0/s1.
What are the key properties of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one?
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one has a molecular weight of 340.40 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one is sourced from PubChem (CID 7898281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).