(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium

C17H22NO4+ — CID 9264316

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium
SMILESCCc1cc2c(C[NH2+]C[C@H]3CCCO3)cc(=O)oc2cc1O
InChIInChI=1S/C17H21NO4/c1-2-11-6-14-12(9-18-10-13-4-3-5-21-13)7-17(20)22-16(14)8-15(11)19/h6-8,13,18-19H,2-5,9-10H2,1H3/p+1/t13-/m1/s1
InChIKeyWUFZUXPUGRUGLX-CYBMUJFWSA-O
MW304.37 g/mol
LogP1.30
Rot. Bonds5

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium (PubChem CID 9264316) has the molecular formula C17H22NO4+ and a molecular weight of 304.37 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium
PubChem CID9264316
Molecular FormulaC17H22NO4+
Molecular Weight304.37 g/mol
Exact Mass304.15
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium
SMILESCCc1cc2c(C[NH2+]C[C@H]3CCCO3)cc(=O)oc2cc1O
InChIInChI=1S/C17H21NO4/c1-2-11-6-14-12(9-18-10-13-4-3-5-21-13)7-17(20)22-16(14)8-15(11)19/h6-8,13,18-19H,2-5,9-10H2,1H3/p+1/t13-/m1/s1
InChIKeyWUFZUXPUGRUGLX-CYBMUJFWSA-O
XLogP1.30
TPSA76.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
CID 9265667
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium
CID 9256508
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one
CID 100664792
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8551911
4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 99774676
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940007
6-ethyl-7-hydroxy-4-[[[(2R)-3-methylbutan-2-yl]amino]methyl]chromen-2-one
CID 8744144
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(furan-2-ylmethyl)-methylazanium
CID 9332772
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one
CID 9446258
[(2R)-oxolan-2-yl]methyl-[(2,4,5-trimethoxyphenyl)methyl]azanium
CID 7255970
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055500

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium (CID 9264316) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium is CCc1cc2c(C[NH2+]C[C@H]3CCCO3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium?
The InChIKey is WUFZUXPUGRUGLX-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H21NO4/c1-2-11-6-14-12(9-18-10-13-4-3-5-21-13)7-17(20)22-16(14)8-15(11)19/h6-8,13,18-19H,2-5,9-10H2,1H3/p+1/t13-/m1/s1.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium has a molecular weight of 304.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 9264316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).