Name: Dehydrodeguelin
SKU: 3466-23-7

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Basic Information

Molecular Structure:
CAS No.:	3466-23-7
Name:	Dehydrodeguelin
Article Data:	1

Formula:	C₂₃H₂₀O₆
Molecular Weight:	392.408
Synonyms:	3H-Bis(1)benzopyrano(3,4-b:6,5-e)pyran-7(13H)-one, 9,10-dimethoxy-3,3-dimethyl-;3H-Bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7- (13H)-one,9,10-dimethoxy-3,3-dimethyl-;9,10-dimethoxy-3,3-dimethyl-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(13H)-one;
Density:	1.37 g/cm³
Boiling Point:	577.9 °C at 760 mmHg
Flash Point:	253 °C
PSA:	67.13000
LogP:	4.55380

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Specification

The Dehydrodeguelin, with the CAS registry number 3466-23-7, is also known as 3H-Bis(1)benzopyrano(3,4-b:6,5-e)pyran-7(13H)-one, 9,10-dimethoxy-3,3-dimethyl-. This chemical's molecular formula is C₂₃H₂₀O₆ and molecular weight is 392.4. What's more, its systematic name is 9,10-dimethoxy-3,3-dimethyl-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(13H)-one.

Physical properties of Dehydrodeguelin are: (1)ACD/LogP: 5.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.1; (4)ACD/BCF (pH 5.5): 4391.07; (5)ACD/KOC (pH 5.5): 14091.1; (6)#H bond acceptors: 6; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 63.22 Å²; (10)Index of Refraction: 1.654; (11)Molar Refractivity: 104.42 cm³; (12)Molar Volume: 284.6 cm³; (13)Surface Tension: 59.2 dyne/cm; (14)Density: 1.37 g/cm³; (15)Flash Point: 253 °C; (16)Enthalpy of Vaporization: 86.5 kJ/mol; (17)Boiling Point: 577.9 °C at 760 mmHg; (18)Vapour Pressure: 2.36E-13 mmHg at 25°C.

Preparation: this chemical can be prepared by (6aS,12aS)-Deguelin by heating. This reaction will need reagent manganise dioxide and solvent acetone with the reaction time of 3.5 hours. The yield is about 63%.

Uses of Dehydrodeguelin: it can be used to produce (+/-)-trans-deguelin at the temperature of -78 °C. It will need reagent diisobutylaluminium hydride and solvent toluene, tetrahydrofuran with the reaction time of 1 hour. The yield is about 38%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)C
(2)InChI: InChI=1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3
(3)InChIKey: NGQVFILFHVPLFE-UHFFFAOYSA-N