CAS No.66756-57-8,(2S)-2β-(3-Furyl)-4aα,5,6aβ,7,10,11,11aα,11b-octahydro-11bβ-methyl-7β,10β-methano-2H-pyrano[4,3-g][3]benzoxepine-4,6,8(1H)-trione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	66756-57-8
Name:	(2S)-2β-(3-Furyl)-4aα,5,6aβ,7,10,11,11aα,11b-octahydro-11bβ-methyl-7β,10β-methano-2H-pyrano[4,3-g][3]benzoxepine-4,6,8(1H)-trione

Formula:	C₁₉H₂₀O₆
Molecular Weight:	344.36
Synonyms:	7,10-Methano-2H-pyrano(4,3-g)(3)benzoxepin-4,6,8(1H)-trione, 2-(3-furanyl)octahydro-11b-methyl-, (2S-(2alpha,4abeta,6aalpha,7alpha,10alpha,11abeta,11bbeta))-;7,10-Methano-2H-pyrano[4,3-g][3]benzoxepin- 4,6,8(1H)-trione,2-(3-furanyl)octahydro-11bmethyl-,[2S-(2R,4aa,6aR,7R,10R,11aa,11bR)]-;2-(Furan-3-yl)-11b-methyloctahydro-2H-7,10-methanooxepino[4,5-f]isochromene-4,6,8(1H)-trione;
Density:	1.323 g/cm³
Boiling Point:	599.1 °C at 760 mmHg
Flash Point:	316.2 °C
PSA:	82.81000
LogP:	2.43070

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Specification

The Diosbulbin D, with the CAS registry number 66756-57-8, is also known as 7,10-Methano-2H-pyrano(4,3-g)(3)benzoxepin-4,6,8(1H)-trione, 2-(3-furanyl)octahydro-11b-methyl-, (2S-(2α,4aβ,6aα,7α,10α,11aβ,11bβ))-. This chemical's molecular formula is C₁₉H₂₀O₆ and molecular weight is 344.36. What's more, its systematic name is 2,9-bis(4-methoxybenzyl)isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone.

Physical properties of Diosbulbin D are: (1)ACD/LogP: -0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.35; (4)ACD/LogD (pH 7.4): -0.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.4; (8)ACD/KOC (pH 7.4): 15.4; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 82.81 Å²; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 83.67 cm³; (15)Molar Volume: 260.2 cm³; (16)Polarizability: 33.17×10^-24cm³; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.323 g/cm³; (19)Flash Point: 316.2 °C; (20)Enthalpy of Vaporization: 89.21 kJ/mol; (21)Boiling Point: 599.1 °C at 760 mmHg; (22)Vapour Pressure: 2.58E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC12CC(OC(=O)C1CC(=O)C3C2CC4CC3C(=O)O4)C5=COC=C5
(2)InChI: InChI=1S/C19H20O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-13,15-16H,4-7H2,1H3
(3)InChIKey: FJCWYLRNGKSUCH-UHFFFAOYSA-N