BAVACHININ A

The 4H-1-Benzopyran-4-one,2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-, (2S)-, with the CAS registry number 19879-30-2, is also known as 2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-on. It belongs to the product category of Flavanones. This chemical's molecular formula is C₂₁H₂₂O₄ and molecular weight is 338.397. What's more, its systematic name is called 2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one. Its classification codes are Drug/Therapeutic Agent; Natural Product.

Physical properties about 4H-1-Benzopyran-4-one,2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-, (2S)- are: (1)ACD/LogP: 4.93; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.93; (4)ACD/LogD (pH 7.4): 4.93; (5)ACD/BCF (pH 5.5): 3287.06; (6)ACD/BCF (pH 7.4): 3269.13; (7)ACD/KOC (pH 5.5): 11452.93; (8)ACD/KOC (pH 7.4): 11390.48; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 96.51 cm³; (15)Molar Volume: 286.1 cm³; (16)Polarizability: 38.26×10^-24 cm³; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.182 g/cm³; (19)Flash Point: 190.3 °C; (20)Enthalpy of Vaporization: 84.45 kJ/mol; (21)Boiling Point: 537.1 °C at 760 mmHg; (22)Vapour Pressure: 3.76E-12 mmHg at 25 °C; (23)Melting Point: 139-145 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c3c(OC(c1ccc(O)cc1)C2)cc(OC)c(c3)C\C=C(/C)C
(2) InChI: InChI=1/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3
(3) InChIKey: VOCGSQHKPZSIKB-UHFFFAOYAW

The toxicity data is as follows: