7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one

C19H26NO5+ — CID 7223064

IUPAC7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OC[C@@H](O)C[NH+]3C[C@@H](C)O[C@H](C)C3)ccc12
InChIInChI=1S/C19H25NO5/c1-12-6-19(22)25-18-7-16(4-5-17(12)18)23-11-15(21)10-20-8-13(2)24-14(3)9-20/h4-7,13-15,21H,8-11H2,1-3H3/p+1/t13-,14-,15+/m1/s1
InChIKeyAGJBSEHSHCYFEH-KFWWJZLASA-O
MW348.42 g/mol
LogP0.53
Rot. Bonds5

About 7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one

7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one (PubChem CID 7223064) has the molecular formula C19H26NO5+ and a molecular weight of 348.42 g/mol. Its IUPAC name is 7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
PubChem CID7223064
Molecular FormulaC19H26NO5+
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OC[C@@H](O)C[NH+]3C[C@@H](C)O[C@H](C)C3)ccc12
InChIInChI=1S/C19H25NO5/c1-12-6-19(22)25-18-7-16(4-5-17(12)18)23-11-15(21)10-20-8-13(2)24-14(3)9-20/h4-7,13-15,21H,8-11H2,1-3H3/p+1/t13-,14-,15+/m1/s1
InChIKeyAGJBSEHSHCYFEH-KFWWJZLASA-O
XLogP0.53
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4107191
7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902
7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
CID 4134889
7-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 25409816
(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 7428257
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 4137273
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one
CID 4134883
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one
CID 6562394
7-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4624615
7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 42335950
7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one
CID 109413306
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 7022193

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one (CID 7223064) is 7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OC[C@@H](O)C[NH+]3C[C@@H](C)O[C@H](C)C3)ccc12.
What is the InChIKey of 7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one?
The InChIKey is AGJBSEHSHCYFEH-KFWWJZLASA-O. The full InChI is InChI=1S/C19H25NO5/c1-12-6-19(22)25-18-7-16(4-5-17(12)18)23-11-15(21)10-20-8-13(2)24-14(3)9-20/h4-7,13-15,21H,8-11H2,1-3H3/p+1/t13-,14-,15+/m1/s1.
What are the key properties of 7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one?
7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one has a molecular weight of 348.42 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one is sourced from PubChem (CID 7223064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).