3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C26H33NO8S — CID 51671565

IUPAC3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C26H33NO8S/c1-7-36-9-8-35-26(31)20-14(3)27-16-10-13(2)19(25(30)34-6)24(29)22(16)21(20)15-11-17(32-4)23(28)18(12-15)33-5/h11-13,19,21,27-28H,7-10H2,1-6H3/t13-,19-,21-/m1/s1
InChIKeyUYGAZPPEHWFLQS-WHIIXXIBSA-N
MW519.62 g/mol
LogP3.32
Rot. Bonds9

About 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51671565) has the molecular formula C26H33NO8S and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51671565
Molecular FormulaC26H33NO8S
Molecular Weight519.62 g/mol
Exact Mass519.19
IUPAC Name3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C26H33NO8S/c1-7-36-9-8-35-26(31)20-14(3)27-16-10-13(2)19(25(30)34-6)24(29)22(16)21(20)15-11-17(32-4)23(28)18(12-15)33-5/h11-13,19,21,27-28H,7-10H2,1-6H3/t13-,19-,21-/m1/s1
InChIKeyUYGAZPPEHWFLQS-WHIIXXIBSA-N
XLogP3.32
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-(2-ethylsulfanylethyl) 6-O-methyl 2,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322737
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705505
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406402
3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406399
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-4-(3-hydroxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51392096
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51467140
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99736644
3-O-(2-ethylsulfanylethyl) 6-O-methyl 4-(2-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3573359
3-O-(2-ethylsulfanylethyl) 6-O-methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5244504
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705643
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51671563
3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407136

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51671565) is 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is UYGAZPPEHWFLQS-WHIIXXIBSA-N. The full InChI is InChI=1S/C26H33NO8S/c1-7-36-9-8-35-26(31)20-14(3)27-16-10-13(2)19(25(30)34-6)24(29)22(16)21(20)15-11-17(32-4)23(28)18(12-15)33-5/h11-13,19,21,27-28H,7-10H2,1-6H3/t13-,19-,21-/m1/s1.
What are the key properties of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 519.62 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51671565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).