Atractylenolide III (73030-71-4)

The CAS register number of Atractylenolide III is 73030-71-4. It also can be called as Naphtho[2,3-b]furan-2(4H)-one,4a,5,6,7,8,8a,9,- 9a-octahydro-9a-hydroxy-3,8a-dimethyl-5- methylene-,(4aS,8aR,9aS)- and the IUPAC name about this chemical is 4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one. The molecular formula about this chemical is C₁₅H₂₀O₃ and the molecular weight is 248.32. It belongs to the Miscellaneous Natural Products.

Physical properties about Atractylenolide III are: (1)ACD/LogP: 2.36; (2)ACD/LogD (pH 5.5): 2.36; (3)ACD/LogD (pH 7.4): 2.36; (4)ACD/BCF (pH 5.5): 36.64; (5)ACD/BCF (pH 7.4): 36.63; (6)ACD/KOC (pH 5.5): 458.27; (7)ACD/KOC (pH 7.4): 458.06; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 35.53Ų; (12)Index of Refraction: 1.558; (13)Molar Refractivity: 67.75 cm³; (14)Molar Volume: 209.9 cm³; (15)Polarizability: 26.85x10^-24cm³; (16)Surface Tension: 44 dyne/cm; (17)Enthalpy of Vaporization: 78.43 kJ/mol; (18)Boiling Point: 424.6 °C at 760 mmHg; (19)Vapour Pressure: 5.46E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1O[C@]2(O)/C(=C/1C)C[C@H]3\C(=C)CCC[C@@]3(C2)C
(2)InChI: InChI=1/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
(3)InChIKey: FBMORZZOJSDNRQ-GLQYFDAEBM
(4)Std. InChI: InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
(5)Std. InChIKey: FBMORZZOJSDNRQ-GLQYFDAESA-N