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

C22H30NO8+ — CID 140714215

IUPAC(3R,5R,6S)-6-(2-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCc1cc(O[C@@H]2OC(C(=O)O)[C@H](O)C(O)[C@H]2O)c2ccccc2[n+]1O
InChIInChI=1S/C22H29NO8/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,2-6,9H2,1H3,(H-,27,28,29)/p+1/t17?,18-,19-,20?,22-/m1/s1
InChIKeyPFXBCAXRICCSNV-SPFHDNFTSA-O
MW436.48 g/mol
LogP1.15
Rot. Bonds9

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

(3R,5R,6S)-6-(2-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 140714215) has the molecular formula C22H30NO8+ and a molecular weight of 436.48 g/mol. Its IUPAC name is (3R,5R,6S)-6-(2-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,5R,6S)-6-(2-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID140714215
Molecular FormulaC22H30NO8+
Molecular Weight436.48 g/mol
Exact Mass436.20
IUPAC Name(3R,5R,6S)-6-(2-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCc1cc(O[C@@H]2OC(C(=O)O)[C@H](O)C(O)[C@H]2O)c2ccccc2[n+]1O
InChIInChI=1S/C22H29NO8/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,2-6,9H2,1H3,(H-,27,28,29)/p+1/t17?,18-,19-,20?,22-/m1/s1
InChIKeyPFXBCAXRICCSNV-SPFHDNFTSA-O
XLogP1.15
TPSA140.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid
CID 156960848
(2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 54752109
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(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,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
(3R,4S,6S)-3,4,5-trihydroxy-6-[2-(4-oxo-6-pentyl-3H-quinazolin-2-yl)-4-pentylphenoxy]oxane-2-carboxylic acid
CID 135991193
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-6-(2-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,5R,6S)-6-(2-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 140714215) is (3R,5R,6S)-6-(2-heptyl-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-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,5R,6S)-6-(2-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCc1cc(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-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is PFXBCAXRICCSNV-SPFHDNFTSA-O. The full InChI is InChI=1S/C22H29NO8/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,2-6,9H2,1H3,(H-,27,28,29)/p+1/t17?,18-,19-,20?,22-/m1/s1.
What are the key properties of (3R,5R,6S)-6-(2-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,5R,6S)-6-(2-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 436.48 g/mol, XLogP of 1.15, 9 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-heptyl-1-hydroxyquinolin-1-ium-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 140714215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).