8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one

C17H22NO4+ — CID 6920052

IUPAC8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2c(C[NH+]3C[C@@H](C)O[C@H](C)C3)c(O)ccc12
InChIInChI=1S/C17H21NO4/c1-10-6-16(20)22-17-13(10)4-5-15(19)14(17)9-18-7-11(2)21-12(3)8-18/h4-6,11-12,19H,7-9H2,1-3H3/p+1/t11-,12-/m1/s1
InChIKeyWBYAFENTWYUJID-VXGBXAGGSA-O
MW304.37 g/mol
LogP1.00
Rot. Bonds2

About 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one

8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 6920052) has the molecular formula C17H22NO4+ and a molecular weight of 304.37 g/mol. Its IUPAC name is 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
PubChem CID6920052
Molecular FormulaC17H22NO4+
Molecular Weight304.37 g/mol
Exact Mass304.15
IUPAC Name8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2c(C[NH+]3C[C@@H](C)O[C@H](C)C3)c(O)ccc12
InChIInChI=1S/C17H21NO4/c1-10-6-16(20)22-17-13(10)4-5-15(19)14(17)9-18-7-11(2)21-12(3)8-18/h4-6,11-12,19H,7-9H2,1-3H3/p+1/t11-,12-/m1/s1
InChIKeyWBYAFENTWYUJID-VXGBXAGGSA-O
XLogP1.00
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.00
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'}

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Related Compounds

4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-hydroxybenzo[c]chromen-6-one
CID 7898281
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5391091
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one
CID 7198582
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5350076
7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 7223064
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4107191
7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71754577
4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666775
3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 6973373
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294
2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
CID 138319844

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one (CID 6920052) is 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one is Cc1cc(=O)oc2c(C[NH+]3C[C@@H](C)O[C@H](C)C3)c(O)ccc12.
What is the InChIKey of 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is WBYAFENTWYUJID-VXGBXAGGSA-O. The full InChI is InChI=1S/C17H21NO4/c1-10-6-16(20)22-17-13(10)4-5-15(19)14(17)9-18-7-11(2)21-12(3)8-18/h4-6,11-12,19H,7-9H2,1-3H3/p+1/t11-,12-/m1/s1.
What are the key properties of 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one?
8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 304.37 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 6920052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).