Picroside II supplier | CasNO.39012-20-9

Name
Picroside II
EINECS 254-247-6
CAS No. 39012-20-9
Density 1.66 g/cm³
Solubility
Melting Point
Formula C₂₃H₂₈O₁₃
Boiling Point 780.8 °C at 760 mmHg
Molecular Weight 512.4606
Flash Point 267.9 °C
Transport Information
Appearance
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms beta-D-Glucopyranoside,1alpha,1beta,2,5alpha,6,6alpha-hexahydro-6-[(4-hydroxy-3-methoxybenzoyl)oxy]-1alpha-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl,[1aS-(1aa,1bb,2b,5ab,6b,6aa)]-;Oxireno[4,5]cyclopenta[1,2-c]pyran, beta-D-glucopyranoside deriv.;6-Vanilloylcatalpol;Picroside II;Vanilloyl catalpol;PicrosideⅡ;
PSA 197.13000
LogP -2.01140

Picroside II Specification

The Picroside II with the cas registry number of 39012-20-9 belongs to the product categories of Miscellaneous Natural Products; Iridoids. Its EINECS registry number is 254-247-6. This chemical's molecular formula is C₂₃H₂₈O₁₃ and formula weight is 512.46. It is also known as Amphicoside II and Vanilloyl catalpol. What's more, both its IUPAC name and systematic name are the same which is called 2-(Hexopyranosyloxy)-1alpha-(hydroxymethyl)-1alpha,1beta,2,5alpha,6,6alpha-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate.

Physical properties about this chemical are: (1)ACD/LogP: -2.50; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.5; (4)ACD/LogD (pH 7.4): -2.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.03; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 13; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 131.13 Å²; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 116.76 cm³; (15)Molar Volume: 308.4 cm³; (16)Surface Tension: 92.2 dyne/cm; (17)Density: 1.66 g/cm³; (18)Flash Point: 267.9 °C; (19)Enthalpy of Vaporization: 119.18 kJ/mol; (20)Boiling Point: 780.8 °C at 760 mmHg; (21)Vapour Pressure: 1.13E-25 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O;
(2)InChI: InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3;
(3)InChIKey: AKNILCMFRRDTEY-UHFFFAOYSA-N.

Product Name

Picroside II

Picroside II Specification

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