4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one

C18H24NO3+ — CID 7198582

IUPAC4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one
SMILESCc1cc(C)c2oc(=O)cc(C[NH+]3C[C@H](C)O[C@@H](C)C3)c2c1
InChIInChI=1S/C18H23NO3/c1-11-5-12(2)18-16(6-11)15(7-17(20)22-18)10-19-8-13(3)21-14(4)9-19/h5-7,13-14H,8-10H2,1-4H3/p+1/t13-,14-/m0/s1
InChIKeyGPKXOXKYDFBUGR-KBPBESRZSA-O
MW302.39 g/mol
LogP1.60
Rot. Bonds2

About 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one

4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one (PubChem CID 7198582) has the molecular formula C18H24NO3+ and a molecular weight of 302.39 g/mol. Its IUPAC name is 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one
PubChem CID7198582
Molecular FormulaC18H24NO3+
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one
SMILESCc1cc(C)c2oc(=O)cc(C[NH+]3C[C@H](C)O[C@@H](C)C3)c2c1
InChIInChI=1S/C18H23NO3/c1-11-5-12(2)18-16(6-11)15(7-17(20)22-18)10-19-8-13(3)21-14(4)9-19/h5-7,13-14H,8-10H2,1-4H3/p+1/t13-,14-/m0/s1
InChIKeyGPKXOXKYDFBUGR-KBPBESRZSA-O
XLogP1.60
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
CID 7530127
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-ethylchromen-2-one
CID 2101655
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one
CID 7198590
8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 6920052
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one
CID 7720349
2-chloro-N-[(6,8-dimethyl-2-oxochromen-4-yl)methyl]propanamide
CID 110274787
4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one
CID 3818799
4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one
CID 11940283
2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 50955316
(2R,6R)-4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholin-4-ium
CID 7413076
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4107191
7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 7223064

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one?
The IUPAC name of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one (CID 7198582) is 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one is Cc1cc(C)c2oc(=O)cc(C[NH+]3C[C@H](C)O[C@@H](C)C3)c2c1.
What is the InChIKey of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one?
The InChIKey is GPKXOXKYDFBUGR-KBPBESRZSA-O. The full InChI is InChI=1S/C18H23NO3/c1-11-5-12(2)18-16(6-11)15(7-17(20)22-18)10-19-8-13(3)21-14(4)9-19/h5-7,13-14H,8-10H2,1-4H3/p+1/t13-,14-/m0/s1.
What are the key properties of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one?
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one has a molecular weight of 302.39 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one is sourced from PubChem (CID 7198582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).