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

C15H15NO8 — CID 162906655

IUPAC3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2c[nH]c3ccccc3c2=O)C(O)C(O)C1O
InChIInChI=1S/C15H15NO8/c17-9-6-3-1-2-4-7(6)16-5-8(9)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-5,10-13,15,18-20H,(H,16,17)(H,21,22)
InChIKeyVDIFZEPAVYKJAV-UHFFFAOYSA-N
MW337.28 g/mol
LogP-1.20
Rot. Bonds3

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

3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid (PubChem CID 162906655) has the molecular formula C15H15NO8 and a molecular weight of 337.28 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
PubChem CID162906655
Molecular FormulaC15H15NO8
Molecular Weight337.28 g/mol
Exact Mass337.08
IUPAC Name3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2c[nH]c3ccccc3c2=O)C(O)C(O)C1O
InChIInChI=1S/C15H15NO8/c17-9-6-3-1-2-4-7(6)16-5-8(9)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-5,10-13,15,18-20H,(H,16,17)(H,21,22)
InChIKeyVDIFZEPAVYKJAV-UHFFFAOYSA-N
XLogP-1.20
TPSA149.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 95566279
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
(2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169442697
(2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 22849187
(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 67960786
6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 4156542
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
(2S,3S,4S,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 2733775
(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90998603

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid (CID 162906655) is 3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid is O=C(O)C1OC(Oc2c[nH]c3ccccc3c2=O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid?
The InChIKey is VDIFZEPAVYKJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO8/c17-9-6-3-1-2-4-7(6)16-5-8(9)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-5,10-13,15,18-20H,(H,16,17)(H,21,22).
What are the key properties of 3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid has a molecular weight of 337.28 g/mol, XLogP of -1.20, 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-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 162906655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).