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| CAS No.: | 92233-55-1 |
|---|---|
| Name: | Syringin pentaacetate |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C27H34O14 |
| Molecular Weight: | 582.559 |
| Synonyms: | (2E)-3-{3, 5-Dimethoxy-4-[(2, 3, 4, 6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]phenyl}prop-2-en-1-yl acetate; |
| Density: | 1.304 g/cm3 |
| Boiling Point: | 645.965 °C at 760 mmHg |
| Flash Point: | 269.984 °C |
| PSA: | 168.42000 |
| LogP: | 1.74200 |
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- Total:9 Page 1 of 1 1
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Specification
The Syringin pentaacetate has CAS registry number 92233-55-1. This chemical's molecular formula is C27H34O14 and molecular weight is 582.5505. What's more, its systematic name is (2E)-3-{3, 5-Dimethoxy-4-[(2, 3, 4, 6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]phenyl}prop-2-en-1-yl acetate.
Physical properties about Syringin pentaacetate are: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 112; (6)ACD/BCF (pH 7.4): 112; (7)ACD/KOC (pH 5.5): 1019; (8)ACD/KOC (pH 7.4): 1019; (9)#H bond acceptors: 14; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 168.42 Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 137.983 cm3; (15)Molar Volume: 446.788 cm3; (16)Polarizability: 54.701×10-24 cm3; (17)Surface Tension: 51.442 dyne/cm; (18)Density: 1.304 g/cm3; (19)Flash Point: 269.984 °C; (20)Enthalpy of Vaporization: 95.278 kJ/mol; (21)Boiling Point: 645.965 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)OC\C=C\c2cc(OC)c(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)c(OC)c2
(2) InChI: InChI=1/C27H34O14/c1-14(28)35-10-8-9-19-11-20(33-6)23(21(12-19)34-7)41-27-26(39-18(5)32)25(38-17(4)31)24(37-16(3)30)22(40-27)13-36-15(2)29/h8-9,11-12,22,24-27H,10,13H2,1-7H3/b9-8+/t22-,24-,25+,26-,27+/m1/s1
(3) InChIKey: KEQKIMKYTIOSCP-WSUMOVQPBW