(3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C22H18NO8+ — CID 140714213

IUPAC(3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC#CC#CC#Cc1cc(O[C@@H]2OC(C(=O)O)[C@H](O)C(O)[C@H]2O)c2ccccc2[n+]1O
InChIInChI=1S/C22H17NO8/c1-2-3-4-5-6-9-13-12-16(14-10-7-8-11-15(14)23(13)29)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h7-8,10-12,17-20,22,24-26H,1H3,(H-,27,28,29)/p+1/t17?,18-,19-,20?,22-/m1/s1
InChIKeyUQYLHKZFPYHMCX-SPFHDNFTSA-O
MW424.39 g/mol
LogP-0.99
Rot. Bonds3

About (3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 140714213) has the molecular formula C22H18NO8+ and a molecular weight of 424.39 g/mol. Its IUPAC name is (3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID140714213
Molecular FormulaC22H18NO8+
Molecular Weight424.39 g/mol
Exact Mass424.10
IUPAC Name(3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC#CC#CC#Cc1cc(O[C@@H]2OC(C(=O)O)[C@H](O)C(O)[C@H]2O)c2ccccc2[n+]1O
InChIInChI=1S/C22H17NO8/c1-2-3-4-5-6-9-13-12-16(14-10-7-8-11-15(14)23(13)29)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h7-8,10-12,17-20,22,24-26H,1H3,(H-,27,28,29)/p+1/t17?,18-,19-,20?,22-/m1/s1
InChIKeyUQYLHKZFPYHMCX-SPFHDNFTSA-O
XLogP-0.99
TPSA140.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3R,5R,6S)-6-(2-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 140714215
(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90998603
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(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
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 124916397
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 22817847
(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890
3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
CID 162906655

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 140714213) is (3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC#CC#CC#Cc1cc(O[C@@H]2OC(C(=O)O)[C@H](O)C(O)[C@H]2O)c2ccccc2[n+]1O.
What is the InChIKey of (3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is UQYLHKZFPYHMCX-SPFHDNFTSA-O. The full InChI is InChI=1S/C22H17NO8/c1-2-3-4-5-6-9-13-12-16(14-10-7-8-11-15(14)23(13)29)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h7-8,10-12,17-20,22,24-26H,1H3,(H-,27,28,29)/p+1/t17?,18-,19-,20?,22-/m1/s1.
What are the key properties of (3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 424.39 g/mol, XLogP of -0.99, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-6-(2-hepta-1,3,5-triynyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 140714213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).