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Wedelolactone

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Name

Wedelolactone

EINECS
CAS No. 524-12-9 Density 1.655 g/cm3
Solubility DMSO: 14 mg/mL, soluble Melting Point
Formula C16H10O7 Boiling Point 498.4 °C at 760 mmHg
Molecular Weight 314.2464 Flash Point 255.2 °C
Transport Information Appearance brown-beige solid
Safety 36/37 Risk Codes 22-43
Molecular Structure Molecular Structure of 524-12-9 (6H-Benzofuro[3,2-c][1]benzopyran-6-one,1,8,9-trihydroxy-3-methoxy-) Hazard Symbols HarmfulXn
Synonyms

Wedelolactone;

 

Wedelolactone Specification

The CAS register number of Wedelolactone is 524-12-9. It also can be called as 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 1,8,9-trihydroxy-3-methoxy- and the IUPAC name about this chemical is 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one. The molecular formula about this chemical is C16H10O7 and the molecular weight is 314.25. This chemical is a antihepatotoxic coumestan from Eclipta prostrata and Wedelia calendulacea (both Asteraceae).

Physical properties about Wedelolactone are: (1)ACD/LogP: 2.75; (2)ACD/LogD (pH 5.5): 2.75; (3)ACD/LogD (pH 7.4): 2.45; (4)ACD/BCF (pH 5.5): 71.87; (5)ACD/BCF (pH 7.4): 36.36; (6)ACD/KOC (pH 5.5): 739.81; (7)ACD/KOC (pH 7.4): 374.29; (8)#H bond acceptors: 7; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 76.36Å2; (12)Index of Refraction: 1.758; (13)Molar Refractivity: 77.99 cm3; (14)Molar Volume: 189.8 cm3; (15)Polarizability: 30.92x10-24cm3; (16)Surface Tension: 83.8 dyne/cm; (17)Enthalpy of Vaporization: 79.57 kJ/mol; (18)Boiling Point: 498.4 °C at 760 mmHg; (19)Vapour Pressure: 1.48E-10 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,8,9-tris-benzyloxy-3-methoxy-benzo[4,5]furo[3,2-c]chromen-6-one. This reaction will need reagent hydrogen, catalyst Pd(C) and solvent dioxane. The objective of this reaction is product distribution. This reaction also needs 2nd step of purification of 9 (wedelolactone). The yield is about 82%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and it may cause sensitization by skin contact. When you are using it, wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3Oc4cc(OC)cc(O)c4c2oc1c(cc(O)c(O)c1)c23
(2)InChI: InChI=1/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
(3)InChIKey: XQDCKJKKMFWXGB-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
(5)Std. InChIKey: XQDCKJKKMFWXGB-UHFFFAOYSA-N

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