(7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C23H23NO8S — CID 40619686

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)c2)C[C@H](C)O1
InChIInChI=1S/C23H23NO8S/c1-14-11-24(12-15(2)31-14)33(28,29)19-5-3-4-16(8-19)23(27)30-13-17-9-22(26)32-21-10-18(25)6-7-20(17)21/h3-10,14-15,25H,11-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyFKKXHLKYQGAJFE-GJZGRUSLSA-N
MW473.50 g/mol
LogP2.65
Rot. Bonds5

About (7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

(7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 40619686) has the molecular formula C23H23NO8S and a molecular weight of 473.50 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID40619686
Molecular FormulaC23H23NO8S
Molecular Weight473.50 g/mol
Exact Mass473.11
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)c2)C[C@H](C)O1
InChIInChI=1S/C23H23NO8S/c1-14-11-24(12-15(2)31-14)33(28,29)19-5-3-4-16(8-19)23(27)30-13-17-9-22(26)32-21-10-18(25)6-7-20(17)21/h3-10,14-15,25H,11-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyFKKXHLKYQGAJFE-GJZGRUSLSA-N
XLogP2.65
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16578208
(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661132
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525926
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42901011
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 4885543
[2-(diethylamino)-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661064
2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462652
(2-oxo-2-piperidin-1-ylethyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661178
[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661075
(3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 4008588

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 40619686) is (7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)c2)C[C@H](C)O1.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is FKKXHLKYQGAJFE-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H23NO8S/c1-14-11-24(12-15(2)31-14)33(28,29)19-5-3-4-16(8-19)23(27)30-13-17-9-22(26)32-21-10-18(25)6-7-20(17)21/h3-10,14-15,25H,11-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
(7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 473.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 40619686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).