methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate

C19H24NO6+ — CID 11938202

IUPACmethyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
SMILESCCc1cc2c(C)cc(=O)oc2c(C[NH+]2C[C@@H](O)C[C@H]2C(=O)OC)c1O
InChIInChI=1S/C19H23NO6/c1-4-11-6-13-10(2)5-16(22)26-18(13)14(17(11)23)9-20-8-12(21)7-15(20)19(24)25-3/h5-6,12,15,21,23H,4,7-9H2,1-3H3/p+1/t12-,15-/m0/s1
InChIKeyZGMQMKKKTBPRIJ-WFASDCNBSA-O
MW362.40 g/mol
LogP0.06
Rot. Bonds4

About methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate

methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate (PubChem CID 11938202) has the molecular formula C19H24NO6+ and a molecular weight of 362.40 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
PubChem CID11938202
Molecular FormulaC19H24NO6+
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Namemethyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
SMILESCCc1cc2c(C)cc(=O)oc2c(C[NH+]2C[C@@H](O)C[C@H]2C(=O)OC)c1O
InChIInChI=1S/C19H23NO6/c1-4-11-6-13-10(2)5-16(22)26-18(13)14(17(11)23)9-20-8-12(21)7-15(20)19(24)25-3/h5-6,12,15,21,23H,4,7-9H2,1-3H3/p+1/t12-,15-/m0/s1
InChIKeyZGMQMKKKTBPRIJ-WFASDCNBSA-O
XLogP0.06
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium
CID 9281496
[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9317281
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9234514
6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
8-amino-6-ethyl-7-hydroxy-4-methylchromen-2-one
CID 71342682
6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 9280566
6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 102598102
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid
CID 18593591
8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride
CID 24835317
6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 6929361
methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate
CID 110275555
8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 6920052

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate (CID 11938202) is methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate is CCc1cc2c(C)cc(=O)oc2c(C[NH+]2C[C@@H](O)C[C@H]2C(=O)OC)c1O.
What is the InChIKey of methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
The InChIKey is ZGMQMKKKTBPRIJ-WFASDCNBSA-O. The full InChI is InChI=1S/C19H23NO6/c1-4-11-6-13-10(2)5-16(22)26-18(13)14(17(11)23)9-20-8-12(21)7-15(20)19(24)25-3/h5-6,12,15,21,23H,4,7-9H2,1-3H3/p+1/t12-,15-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 11938202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).