4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one

C17H21NO8 — CID 91281146

IUPAC4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one
SMILESCOc1cc(=O)n(C)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc12
InChIInChI=1S/C17H21NO8/c1-18-12(20)6-10(24-2)8-4-3-5-9(13(8)18)25-17-16(23)15(22)14(21)11(7-19)26-17/h3-6,11,14-17,19,21-23H,7H2,1-2H3/t11-,14-,15+,16-,17-/m1/s1
InChIKeyWYKZUPBZITULHB-ZQOQDGPXSA-N
MW367.35 g/mol
LogP-1.27
Rot. Bonds4

About 4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one

4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one (PubChem CID 91281146) has the molecular formula C17H21NO8 and a molecular weight of 367.35 g/mol. Its IUPAC name is 4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one.

Molecular Properties

Compound Name4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one
PubChem CID91281146
Molecular FormulaC17H21NO8
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Name4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one
SMILESCOc1cc(=O)n(C)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc12
InChIInChI=1S/C17H21NO8/c1-18-12(20)6-10(24-2)8-4-3-5-9(13(8)18)25-17-16(23)15(22)14(21)11(7-19)26-17/h3-6,11,14-17,19,21-23H,7H2,1-2H3/t11-,14-,15+,16-,17-/m1/s1
InChIKeyWYKZUPBZITULHB-ZQOQDGPXSA-N
XLogP-1.27
TPSA130.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one?
The IUPAC name of 4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one (CID 91281146) is 4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one.
What is the SMILES notation for 4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one?
The canonical SMILES for 4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one is COc1cc(=O)n(C)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc12.
What is the InChIKey of 4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one?
The InChIKey is WYKZUPBZITULHB-ZQOQDGPXSA-N. The full InChI is InChI=1S/C17H21NO8/c1-18-12(20)6-10(24-2)8-4-3-5-9(13(8)18)25-17-16(23)15(22)14(21)11(7-19)26-17/h3-6,11,14-17,19,21-23H,7H2,1-2H3/t11-,14-,15+,16-,17-/m1/s1.
What are the key properties of 4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one?
4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one has a molecular weight of 367.35 g/mol, XLogP of -1.27, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyquinolin-2-one is sourced from PubChem (CID 91281146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).