[3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid

C22H27NO7S — CID 122423687

IUPAC[3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
SMILESCCOC(=O)Cc1c(C)c2cc3c(cc2oc1=O)N(CC)C(C)(C)C=C3CS(=O)(=O)O
InChIInChI=1S/C22H27NO7S/c1-6-23-18-10-19-15(13(3)16(21(25)30-19)9-20(24)29-7-2)8-17(18)14(11-22(23,4)5)12-31(26,27)28/h8,10-11H,6-7,9,12H2,1-5H3,(H,26,27,28)
InChIKeyBKRGCYSDHXSIII-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.10
Rot. Bonds6

About [3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid

[3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid (PubChem CID 122423687) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is [3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid.

Molecular Properties

Compound Name[3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
PubChem CID122423687
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name[3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
SMILESCCOC(=O)Cc1c(C)c2cc3c(cc2oc1=O)N(CC)C(C)(C)C=C3CS(=O)(=O)O
InChIInChI=1S/C22H27NO7S/c1-6-23-18-10-19-15(13(3)16(21(25)30-19)9-20(24)29-7-2)8-17(18)14(11-22(23,4)5)12-31(26,27)28/h8,10-11H,6-7,9,12H2,1-5H3,(H,26,27,28)
InChIKeyBKRGCYSDHXSIII-UHFFFAOYSA-N
XLogP3.10
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid with MolForge

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Related Compounds

3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
CID 122430100
sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride
CID 173039296
7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid
CID 129286728
2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid
CID 118074290
2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]imidazol-1-yl]acetic acid
CID 76743316
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate
CID 16720102
3,6-diethyl-7-hydroxy-4-methylchromen-2-one
CID 5348013
ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate
CID 14690257
7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007
ethyl 2-(2-acetyl-6-methyl-1-benzofuran-3-yl)acetate
CID 11219152
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid?
The IUPAC name of [3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid (CID 122423687) is [3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid.
What is the SMILES notation for [3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid?
The canonical SMILES for [3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid is CCOC(=O)Cc1c(C)c2cc3c(cc2oc1=O)N(CC)C(C)(C)C=C3CS(=O)(=O)O.
What is the InChIKey of [3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid?
The InChIKey is BKRGCYSDHXSIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-6-23-18-10-19-15(13(3)16(21(25)30-19)9-20(24)29-7-2)8-17(18)14(11-22(23,4)5)12-31(26,27)28/h8,10-11H,6-7,9,12H2,1-5H3,(H,26,27,28).
What are the key properties of [3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid?
[3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid has a molecular weight of 449.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid is sourced from PubChem (CID 122423687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).