Basic information
- Name:
Neoschaftoside
- CAS No.:
61328-41-4
- Molecular Structure:
- Formula:
- C26H28O14
- Molecular Weight:
- 564.4921
- Synonyms:
- 4H-1-Benzopyran-4-one,8-a-Larabinopyranosyl- 6-a-D-glucopyranosyl-5,7- dihydroxy-2-(4-hydroxyphenyl)-;5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one;4H-1-Benzopyran-4-one, 8beta-L-arabinopyranosyl-6-beta-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-;5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one;
- Density:
- 1.783 g/cm3
- Boiling Point:
- 957.6 °C at 760 mmHg
- Flash Point:
- 321.8 °C
Famous Chemical Enterprises
-
Livzon -
Total -
Shell -
Dupont -
Exxonmobil -
Akzonobel -
Basf -
Bayer -
BP
Please post your buying leads,so that our qualified suppliers will soon
contact you!
*Required Fields
Specification
The Neoschaftoside, with CAS registry number 61328-41-4, has the systematic name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-3-[(3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]-4H-chromen-4-one (non-preferre d name). Its molecular weight is 564.4921. And the chemical formula of this chemical is C26H28O14.
Physical properties of Neoschaftoside: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): -1.5; (5)ACD/BCF (pH 5.5): 1.04; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.9; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 14; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 137.06 Å2; (13)Index of Refraction: 1.767; (14)Molar Refractivity: 131.18 cm3; (15)Molar Volume: 316.4 cm3; (16)Polarizability: 52×10-24cm3; (17)Surface Tension: 116.2 dyne/cm; (18)Density: 1.783 g/cm3; (19)Flash Point: 321.8 °C; (20)Enthalpy of Vaporization: 146.06 kJ/mol; (21)Boiling Point: 957.6 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\2c4c(O)c(c(O)cc4O/C(c1ccc(O)cc1)=C/2C3OC[C@H](O)[C@H](O)[C@H]3O)[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
(2)InChI: InChI=1/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)14-10(29)5-12-15(19(14)33)20(34)16(25-22(36)17(31)11(30)7-38-25)24(39-12)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-33,35-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25?,26+/m0/s1
(3)InChIKey: RTLSUQPMBBYJGI-SBDXPRCPBV
(4)Std. InChI: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)14-10(29)5-12-15(19(14)33)20(34)16(25-22(36)17(31)11(30)7-38-25)24(39-12)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-33,35-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25?,26+/m0/s1
(5)Std. InChIKey: RTLSUQPMBBYJGI-SBDXPRCPSA-N