[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium

C20H28NO6S+ — CID 9281496

IUPAC[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium
SMILESCCc1cc2c(C)cc(=O)oc2c(C[NH+](CCOC)[C@@H]2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C20H27NO6S/c1-4-14-10-16-13(2)9-18(22)27-20(16)17(19(14)23)11-21(6-7-26-3)15-5-8-28(24,25)12-15/h9-10,15,23H,4-8,11-12H2,1-3H3/p+1/t15-/m1/s1
InChIKeyHCCLZXHGFBJPAD-OAHLLOKOSA-O
MW410.51 g/mol
LogP0.59
Rot. Bonds7

About [(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium

[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium (PubChem CID 9281496) has the molecular formula C20H28NO6S+ and a molecular weight of 410.51 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium.

Molecular Properties

Compound Name[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium
PubChem CID9281496
Molecular FormulaC20H28NO6S+
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC Name[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium
SMILESCCc1cc2c(C)cc(=O)oc2c(C[NH+](CCOC)[C@@H]2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C20H27NO6S/c1-4-14-10-16-13(2)9-18(22)27-20(16)17(19(14)23)11-21(6-7-26-3)15-5-8-28(24,25)12-15/h9-10,15,23H,4-8,11-12H2,1-3H3/p+1/t15-/m1/s1
InChIKeyHCCLZXHGFBJPAD-OAHLLOKOSA-O
XLogP0.59
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 50.59
H-Bond Donors ≤ 52
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

(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9234514
methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 11938202
[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9317281
6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 102598102
8-amino-6-ethyl-7-hydroxy-4-methylchromen-2-one
CID 71342682
[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9281428
8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride
CID 24835317
(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium
CID 9281335
[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium
CID 9281438
[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 9281418
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid
CID 18593591

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium?
The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium (CID 9281496) is [(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium.
What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium?
The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium is CCc1cc2c(C)cc(=O)oc2c(C[NH+](CCOC)[C@@H]2CCS(=O)(=O)C2)c1O.
What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium?
The InChIKey is HCCLZXHGFBJPAD-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H27NO6S/c1-4-14-10-16-13(2)9-18(22)27-20(16)17(19(14)23)11-21(6-7-26-3)15-5-8-28(24,25)12-15/h9-10,15,23H,4-8,11-12H2,1-3H3/p+1/t15-/m1/s1.
What are the key properties of [(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium?
[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium has a molecular weight of 410.51 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium is sourced from PubChem (CID 9281496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).