4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one

C20H26NO3+ — CID 7530127

IUPAC4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
SMILESC[C@H]1C[NH+](Cc2cc(=O)oc3cc4c(cc23)CCCC4)C[C@H](C)O1
InChIInChI=1S/C20H25NO3/c1-13-10-21(11-14(2)23-13)12-17-9-20(22)24-19-8-16-6-4-3-5-15(16)7-18(17)19/h7-9,13-14H,3-6,10-12H2,1-2H3/p+1/t13-,14-/m0/s1
InChIKeyAMGBGHBXOUJYSW-KBPBESRZSA-O
MW328.43 g/mol
LogP1.86
Rot. Bonds2

About 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one

4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one (PubChem CID 7530127) has the molecular formula C20H26NO3+ and a molecular weight of 328.43 g/mol. Its IUPAC name is 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one.

Molecular Properties

Compound Name4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
PubChem CID7530127
Molecular FormulaC20H26NO3+
Molecular Weight328.43 g/mol
Exact Mass328.19
IUPAC Name4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
SMILESC[C@H]1C[NH+](Cc2cc(=O)oc3cc4c(cc23)CCCC4)C[C@H](C)O1
InChIInChI=1S/C20H25NO3/c1-13-10-21(11-14(2)23-13)12-17-9-20(22)24-19-8-16-6-4-3-5-15(16)7-18(17)19/h7-9,13-14H,3-6,10-12H2,1-2H3/p+1/t13-,14-/m0/s1
InChIKeyAMGBGHBXOUJYSW-KBPBESRZSA-O
XLogP1.86
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one with MolForge

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Related Compounds

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
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one
CID 7198582
4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 942179
4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 3700815
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2460329
4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2655633
4-[[2-hydroxyethyl(methyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7205086
4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55315505
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]isoindole-1,3-dione
CID 4825946
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27197380

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
The IUPAC name of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one (CID 7530127) is 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one.
What is the SMILES notation for 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
The canonical SMILES for 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one is C[C@H]1C[NH+](Cc2cc(=O)oc3cc4c(cc23)CCCC4)C[C@H](C)O1.
What is the InChIKey of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
The InChIKey is AMGBGHBXOUJYSW-KBPBESRZSA-O. The full InChI is InChI=1S/C20H25NO3/c1-13-10-21(11-14(2)23-13)12-17-9-20(22)24-19-8-16-6-4-3-5-15(16)7-18(17)19/h7-9,13-14H,3-6,10-12H2,1-2H3/p+1/t13-,14-/m0/s1.
What are the key properties of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one has a molecular weight of 328.43 g/mol, XLogP of 1.86, 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]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one is sourced from PubChem (CID 7530127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).