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CAS No.: | 103529-94-8 |
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Name: | Apiosylskimmin |
Molecular Structure: | |
Formula: | C20H24O12 |
Molecular Weight: | 456.403 |
Synonyms: | Adicardin;Apiosylskimmin; |
Density: | 1.68 g/cm3 |
Melting Point: | 201-202℃ |
Boiling Point: | 804.4 °C at 760 mmHg |
Flash Point: | 284 °C |
PSA: | 188.51000 |
LogP: | -2.56340 |
The systematic name of 2H-1-Benzopyran-2-one,7-[(6-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]- is 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxychromen-2-one. With the CAS registry number 103529-94-8, it is also named as Apiosylskimmin. In addition, its molecular formula is C20H24O12 and molecular weight is 456.398.
The other characteristics of 2H-1-Benzopyran-2-one,7-[(6-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]- can be summarized as: (1)# of Rule of 5 Violations: 2; (2)#H bond acceptors: 12; (3)#H bond donors: 6; (4)#Freely Rotating Bonds: 12; (5)Polar Surface Area: 184.6 Å2; (6)Index of Refraction: 1.686; (7)Molar Refractivity: 103.24 cm3; (8)Molar Volume: 271.2 cm3; (9)Polarizability: 40.92×10-24cm3; (10)Surface Tension: 97 dyne/cm; (11)Density: 1.68 g/cm3; (12)Flash Point: 284 °C; (13)Enthalpy of Vaporization: 122.64 kJ/mol; (14)Boiling Point: 804.4 °C at 760 mmHg; (15)Vapour Pressure: 2.54E-27 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc(cc2c1ccc(=O)o2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
(2)InChI: InChI=1/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1
(3)InChIKey: SXPBJYHKMRWZNA-ZITSYKRSBT
(4)Std. InChI: InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1
(5)Std. InChIKey: SXPBJYHKMRWZNA-ZITSYKRSSA-N