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| CAS No.: | 85571-15-9 |
|---|---|
| Name: | Herbacetin 7-rhamnoside |
| Molecular Structure: | |
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| Formula: | C21H20O11 |
| Molecular Weight: | 448.383 |
| Synonyms: | Herbacetin 7-O-α-L-rhamnopyranoside;Rhodionin;Herbacetin 7-rhamnoside;7-(α-L-Rhamnopyranosyloxy)-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; |
| Density: | 1.738 g/cm3 |
| Melting Point: | 234-237 °C |
| Boiling Point: | 802.877 °C at 760 mmHg |
| Flash Point: | 284.412 °C |
| PSA: | 190.28000 |
| LogP: | 0.48870 |
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Specification
The IUPAC name of Rhodionin is 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one. With the CAS registry number 85571-15-9, it is also named as 7-(α-L-Rhamnopyranosyloxy)-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one. In addition, its molecular formula is C21H20O11 and its molecular weight is 448.378.
The other characteristics of Rhodionin can be summarized as: (1)ACD/LogP: 0.54; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.513; (4)ACD/BCF (pH 5.5): 1.424; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 44.048; (7)ACD/KOC (pH 7.4): 7.126; (8)#H bond acceptors: 11; (9)#H bond donors: 7; (10)#Freely Rotating Bonds: 10; (11)Polar Surface Area: 186.37 Å2; (12)Index of Refraction: 1.755; (13)Molar Refractivity: 105.625 cm3; (14)Molar Volume: 258.044 cm3; (15)Polarizability: 41.873×10-24cm3; (16)Surface Tension: 104.674 dyne/cm; (17)Density: 1.738 g/cm3; (18)Flash Point: 284.412 °C; (19)Enthalpy of Vaporization: 122.412 kJ/mol; (20)Boiling Point: 802.877 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O
(2)InChI: InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21?/m0/s1
(3)InChIKey: CIAXXTSXVCLEJK-GPRRHACJSA-N