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| CAS No.: | 20229-56-5 |
|---|---|
| Name: | SPIRAEOSIDE |
| Molecular Structure: | |
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| Formula: | C21H20O12 |
| Molecular Weight: | 464.383 |
| Synonyms: | Spireoside(6CI,7CI,8CI);Quercetin 4'-O-glucoside;Quercetin 4'-O-b-D-glucopyranoside;Quercetin4'-O-b-D-glucoside;Quercetin 4'-O-b-glucopyranoside;Quercetin4'-glucoside;Quercetin 4'-monoglucoside;Quercetin 4'-b-D-glucopyranoside;Spiraein;Spiraein (Acacia);Spiraeosid;Spiraeoside; |
| EINECS: | 243-614-6 |
| Density: | 1.809g/cm3 |
| Melting Point: | 209-211°C |
| Boiling Point: | 835.6 °C at 760 mmHg |
| Flash Point: | 294.6 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 210.51000 |
| LogP: | -0.53890 |
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Specification
The Spiraeoside with its cas register number is 20229-56-5. It also can be called as 2-[4-(beta-D-Glucopyranosyloxy)-3-hydroxyphenyl]-3,5,7-trihydroxy-4H-1-benzopyran-4-one and the IUPAC Name about this chemical is 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one. It belongs to the Miscellaneous Natural Products.
Physical properties about Spiraeoside are: (1)ACD/LogP: -0.38; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -0.45; (4)ACD/LogD (pH 7.4): -1.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.76; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 118.6 Å2; (13)Index of Refraction: 1.774; (14)Molar Refractivity: 107.14 cm3; (15)Molar Volume: 256.6 cm3; (16)Polarizability: 42.47x10-24cm3; (17)Surface Tension: 116.1 dyne/cm; (18)Enthalpy of Vaporization: 127.28 kJ/mol; (19)Vapour Pressure: 1.28E-29 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C(\O)=C(/Oc2cc(O)cc(O)c12)c4ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)c(O)c4
(2)InChI: InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
(3)InChIKey: OIUBYZLTFSLSBY-HMGRVEAOBO
(4)Std. InChI: InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
(5)Std. InChIKey: OIUBYZLTFSLSBY-HMGRVEAOSA-N