Diosbulbin B

The systematic name of Diosbulbin B is (2R,6S,6aS,7R,10R,11aR,11bS)-2-(furan-3-yl)-11b-methyloctahydro-3a,6:7,10-dimethanofuro[2,3-c]oxepino[4,5-e]oxepine-4,8(6H)-dione. With the CAS registry number 20086-06-0, it is also named as 4H-3a,6:7,10-Dimethanofuro[2,3-c]oxepino[4,5- e]oxepin-4,8(6H)-dione,2-(3-furanyl)- octahydro-11b-methyl-,(2R,3aS,6S,6aS,7R,- 10R,11aR,11bS)-. In addition, its molecular formula is C₁₉H₂₀O₆ and molecular weight is 344.3585.

The other characteristics of Diosbulbin B can be summarized as: (1)ACD/LogP: -0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.41; (4)ACD/LogD (pH 7.4): -0.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.25; (8)ACD/KOC (pH 7.4): 14.25; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 74.97 Å²; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 83.82 cm³; (15)Molar Volume: 240.6 cm³; (16)Polarizability: 33.23×10^-24cm³; (17)Surface Tension: 58 dyne/cm; (18)Density: 1.43 g/cm³; (19)Flash Point: 301.4 °C; (20)Enthalpy of Vaporization: 86.11 kJ/mol; (21)Boiling Point: 574.8 °C at 760 mmHg; (22)Vapour Pressure: 3.25E-13 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1O[C@H]4C[C@@H]1[C@H]3[C@H]6OC(=O)C5(O[C@@H](c2ccoc2)C[C@]5([C@@H]3C4)C)C6
(2)InChI: InChI=1/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11+,12+,13+,14-,15+,18-,19?/m0/s1
(3)InChIKey: QEANLIISUSNNDX-XBHMPIGQBW
(4)Std. InChI: InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11+,12+,13+,14-,15+,18-,19?/m0/s1
(5)Std. InChIKey: QEANLIISUSNNDX-XBHMPIGQSA-N