MOLLUGIN

The IUPAC name of Mollugin is methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate. With the CAS registry number 55481-88-4, it is also named as Rubimaillin. The product's category is Reference Substance. In addition, its molecular formula is C₁₇H₁₆O₄ and molecular weight is 284.31.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.16; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.15; (4)ACD/LogD (pH 7.4): 5.11; (5)ACD/BCF (pH 5.5): 4864.96; (6)ACD/BCF (pH 7.4): 4425.93; (7)ACD/KOC (pH 5.5): 15158.21; (8)ACD/KOC (pH 7.4): 13790.28; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 80.45 cm³; (15)Molar Volume: 229.4 cm³; (16)Polarizability: 31.89×10^-24cm³; (17)Surface Tension: 52 dyne/cm; (18)Density: 1.239 g/cm³; (19)Flash Point: 167.5 °C; (20)Enthalpy of Vaporization: 73.99 kJ/mol; (21)Boiling Point: 453.2 °C at 760 mmHg; (22)Vapour Pressure: 7.86E-09 mmHg at 25 °C.

Preparation of Mollugin: this chemical can be prepared by 6-Hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[H]chromene-5-carboxylic acid methyl ester.



This reaction needs DDQ and Dioxane by heating. The yield is 72 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC)c3c\1c(OC(/C=C/1)(C)C)c2ccccc2c3O
(2)InChI: InChI=1/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3
(3)InChIKey: VLGATXOTCNBWIT-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3
(5)Std. InChIKey: VLGATXOTCNBWIT-UHFFFAOYSA-N