CAS No.64461-95-6,[(1aS)-1a,1bα,2,5aα,6,6aβ-Hexahydro-6α-[(E)-3-(4-hydroxy-3-methoxyphenyl)propenoyloxy]-1aβ-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]β-D-glucopyranoside Suppliers

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Basic Information

Molecular Structure:
CAS No.:	64461-95-6
Name:	[(1aS)-1a,1bα,2,5aα,6,6aβ-Hexahydro-6α-[(E)-3-(4-hydroxy-3-methoxyphenyl)propenoyloxy]-1aβ-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]β-D-glucopyranoside

Formula:	C₂₅H₃₀O₁₃
Molecular Weight:	538.4979
Synonyms:	b-D-Glucopyranoside,1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl,6-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], [1aS-[1aa,1bb,2b(E),5ab,6b,6aa]]-;Picroside III;
Density:	1.612 g/cm³
Boiling Point:	829.773 °C at 760 mmHg
Flash Point:	280.518 °C
Hazard Symbols:	Xi
Risk Codes:	36
Safety:	26
PSA:	197.13000
LogP:	-1.61180

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Specification

The Picroside III, with the CAS registry number 64461-95-6, is also known as β-D-glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl 6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-. This chemical's molecular formula is C₂₅H₃₀O₁₃ and molecular weight is 538.499.

Physical properties of Picroside III: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 4.925; (5)ACD/KOC (pH 7.4): 4.903; (6)#H bond acceptors: 13; (7)#H bond donors: 6; (8)#Freely Rotating Bonds: 15; (9)Index of Refraction: 1.678; (10)Molar Refractivity: 125.937 cm³; (11)Molar Volume: 333.969 cm³; (12)Surface Tension: 88.33 dyne/cm; (13)Density: 1.612 g/cm³; (14)Flash Point: 280.518 °C; (15)Enthalpy of Vaporization: 126.404 kJ/mol; (16)Boiling Point: 829.773 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(ccc1O)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5C4(O5)CO)O)O)O)O
(2)InChI: InChI=1/C25H30O13/c1-33-14-8-11(2-4-13(14)27)3-5-16(28)35-9-15-19(30)20(31)21(32)24(36-15)37-23-17-12(6-7-34-23)18(29)22-25(17,10-26)38-22/h2-8,12,15,17-24,26-27,29-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25?/m1/s1
(3)InChIKey: DPHFMUYFANVRJL-UDPQTRDJBW