3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid

C15H17NO8 — CID 171115030

IUPAC3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid
SMILESO=C1CCc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc2N1
InChIInChI=1S/C15H17NO8/c17-9-4-1-6-5-7(2-3-8(6)16-9)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-3,5,10-13,15,18-20H,1,4H2,(H,16,17)(H,21,22)
InChIKeyHEMARGBYADZQRI-UHFFFAOYSA-N
MW339.30 g/mol
LogP-1.16
Rot. Bonds3

About 3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid (PubChem CID 171115030) has the molecular formula C15H17NO8 and a molecular weight of 339.30 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid
PubChem CID171115030
Molecular FormulaC15H17NO8
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid
SMILESO=C1CCc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc2N1
InChIInChI=1S/C15H17NO8/c17-9-4-1-6-5-7(2-3-8(6)16-9)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-3,5,10-13,15,18-20H,1,4H2,(H,16,17)(H,21,22)
InChIKeyHEMARGBYADZQRI-UHFFFAOYSA-N
XLogP-1.16
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid (CID 171115030) is 3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid is O=C1CCc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc2N1.
What is the InChIKey of 3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid?
The InChIKey is HEMARGBYADZQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO8/c17-9-4-1-6-5-7(2-3-8(6)16-9)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-3,5,10-13,15,18-20H,1,4H2,(H,16,17)(H,21,22).
What are the key properties of 3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid has a molecular weight of 339.30 g/mol, XLogP of -1.16, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 171115030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).