(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid

C15H15NO8 — CID 91176631

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2cccc3ccc(=O)[nH]c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H15NO8/c17-8-5-4-6-2-1-3-7(9(6)16-8)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)/t10-,11-,12+,13-,15+/m0/s1
InChIKeyITQHQPYYDHOEHN-DKBOKBLXSA-N
MW337.28 g/mol
LogP-1.20
Rot. Bonds3

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid (PubChem CID 91176631) has the molecular formula C15H15NO8 and a molecular weight of 337.28 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid
PubChem CID91176631
Molecular FormulaC15H15NO8
Molecular Weight337.28 g/mol
Exact Mass337.08
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2cccc3ccc(=O)[nH]c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H15NO8/c17-8-5-4-6-2-1-3-7(9(6)16-8)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)/t10-,11-,12+,13-,15+/m0/s1
InChIKeyITQHQPYYDHOEHN-DKBOKBLXSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid (CID 91176631) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](Oc2cccc3ccc(=O)[nH]c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid?
The InChIKey is ITQHQPYYDHOEHN-DKBOKBLXSA-N. The full InChI is InChI=1S/C15H15NO8/c17-8-5-4-6-2-1-3-7(9(6)16-8)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)/t10-,11-,12+,13-,15+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-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 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-1H-quinolin-8-yl)oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 91176631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).