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| CAS No.: | 490-67-5 |
|---|---|
| Name: | Gaultherin |
| Molecular Structure: | |
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| Formula: | C19H26O12 |
| Molecular Weight: | 446.408 |
| Synonyms: | Benzoic acid,2-[(6-O-a-D-xylopyranosyl-a- D-glucopyranosyl)oxy]-,methyl ester;Monotropitoside;Monotropitin;methyl 2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoate; |
| Density: | 1.58 g/cm3 |
| Melting Point: | 249.2 °C |
| Boiling Point: | 709 °C at 760 mmHg |
| Flash Point: | 249.2oC |
| PSA: | 184.60000 |
| LogP: | -2.88480 |
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Specification
The CAS register number of Gaultherin is 490-67-5. It also can be called as Monotropitoside and the systematic name about this chemical is methyl 2-[(6-O-β-D-xylopyranosyl-β-D-glucopyranosyl)oxy]benzoate. The molecular formula about this chemical is C19H26O12 and the molecular weight is 446.402.
Physical properties about Gaultherin are: (1)ACD/LogP: 0.25; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.25; (4)ACD/LogD (pH 7.4): 0.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.51; (8)ACD/KOC (pH 7.4): 32.51; (9)#H bond acceptors: 12; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 118.6 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 100.69 cm3; (15)Molar Volume: 281.8 cm3; (16)Polarizability: 39.91x10-24cm3; (17)Surface Tension: 84.4 dyne/cm; (18)Density: 1.58 g/cm3; (19)Flash Point: 249.2 °C; (20)Enthalpy of Vaporization: 108.87 kJ/mol; (21)Boiling Point: 709 °C at 760 mmHg; (22)Vapour Pressure: 4.26E-21 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c3ccccc3O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O
(2)InChI: InChI=1/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11-,12+,13-,14+,15-,16-,18+,19-/m1/s1
(3)InChIKey: VHUNCYDAXJGCLO-AHMNSWSSBH
(4)Std. InChI: InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11-,12+,13-,14+,15-,16-,18+,19-/m1/s1
(5)Std. InChIKey: VHUNCYDAXJGCLO-AHMNSWSSSA-N