CAS No.131189-57-6,Cornuside Suppliers

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Basic Information

Molecular Structure:
CAS No.:	131189-57-6
Name:	Cornuside

Formula:	C24H30 O14
Molecular Weight:	542.494
Synonyms:	2H-Pyran-5-carboxylicacid, 3-ethenyl-2-(b-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-,methyl ester, [2S-(2a,3b,4b)]-; Cornuside; Cornuside I
Density:	1.58g/cm³
Boiling Point:	817.6°Cat760mmHg
Flash Point:	274.5°C
PSA:	221.90000
LogP:	-1.00160

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Chemistry

Molecule structure of Cornuside (CAS NO.131189-57-6):

IUPAC Name: Methyl (2R,3S,4R)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Molecular Weight: 542.4866 [g/mol]
Molecular Formula: C₂₄H₃₀O₁₄
Index of Refraction: 1.648
Molar Refractivity: 124.95 cm³
Molar Volume: 343.2 cm³
Surface Tension: 87 dyne/cm
Density: 1.58 g/cm³
Flash Point: 274.5 °C
Enthalpy of Vaporization: 124.6 kJ/mol
Boiling Point: 817.6 °C at 760 mmHg
Vapour Pressure: 2.81E-28 mmHg at 25 °C
XLogP3-AA: -0.2
H-Bond Donor: 7
H-Bond Acceptor: 14
Rotatable Bond Count: 11
Tautomer Count: 14
Exact Mass: 542.163556
MonoIsotopic Mass: 542.163556
Topological Polar Surface Area: 222
Heavy Atom Count: 38
Canonical SMILES: COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O
Isomeric SMILES: COC(=O)C1=CO[C@@H]([C@H]([C@H]1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12+,16+,18+,19-20+,23+,24-/m0/s1
InChIKey of Cornuside (CAS NO.131189-57-6): SMTKSCGLXONVGL-ZEIULZLQSA-N

Specification

Cornuside (CAS NO.131189-57-6) is also named as 2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-((3,4,5-trihydroxybenzoyl)oxy)ethyl)-, methyl ester, (2S-(2alpha,3beta,4beta))- ; 2H-pyran-5-carboxylic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, (2R,3S,4R)- ; Methyl (2R,3S,4R)-2-(beta-D-glucopyranosyloxy)-4-{2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl}-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate .