Loganic acid supplier | CasNO.22255-40-9

Name
LOGANIC ACID
EINECS 244-875-9
CAS No. 22255-40-9
Article Data9
CAS DataBase
Density 1.6 g/cm³
Solubility
Melting Point
Formula C₁₆H₂₄O₁₀
Boiling Point 646.257 °C at 760 mmHg
Molecular Weight 376.361
Flash Point 235.557 °C
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Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Cyclopenta[c]pyran-4-carboxylic acid, 1a-(b-D-glucopyranosyloxy)-1,4aa,5,6,7,7aa-hexahydro-6a-hydroxy-7a-methyl- (8CI);Loganic acid(6CI);Acide (1S,4aS,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-6-hydroxy-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylique;Acide (1S,4aS,6S,7R,7aS)-6-hydroxy-7-méthyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylique;(1S,4aS,6S,7R,7aS)-1-(β-D-Glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid;(1S,4aS,6S,7R,7aS)-6-Hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid;
PSA 166.14000
LogP -2.23920

Loganic acid Specification

The CAS registry number of Loganic acid is 22255-40-9. The IUPAC name is (1S,4aS,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid. Its EINECS registry number is 244-875-9. In addition, the molecular formula is C₁₆H₂₄O₁₀ and the molecular weight is 376.3558. It belongs to the class of Iridoids.

Physical properties about this chemical are: (1)ACD/LogP: -2.49; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -3.5; (4)ACD/LogD (pH 7.4): -5.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 100.14 Å²; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 84.01 cm³; (15)Molar Volume: 234.9 cm³; (16)Polarizability: 33.3 ×10^-24cm³; (17)Surface Tension: 85.3 dyne/cm; (18)Density: 1.6 g/cm³; (19)Flash Point: 235.6 °C; (20)Enthalpy of Vaporization: 109.17 kJ/mol; (21)Boiling Point: 646.3 °C at 760 mmHg; (22)Vapour Pressure: 1.97E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C2=C\O[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]3[C@@H](C)[C@@H](O)C[C@H]23
(2)InChI: InChI=1/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1
(3)InChIKey: JNNGEAWILNVFFD-CDJYTOATBB

Product Name

LOGANIC ACID

Loganic acid Specification

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