PINOCEMBRIN

The 4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-, with the CAS registry number 480-39-7, is also known as (2S)-5,7-Dihydroxy-2-phenylchroman-4-one. It belongs to the product category of Flavanones. This chemical's molecular formula is C₁₅H₁₂O₄ and molecular weight is 256.2534. What's more, both its IUPAC name and systematic name are the same which is called (2S)-5,7-Dihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one.

Physical properties about 4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)- are: (1)ACD/LogP: 3.93; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.92; (4)ACD/LogD (pH 7.4): 3.52; (5)ACD/BCF (pH 5.5): 559.06; (6)ACD/BCF (pH 7.4): 223.27; (7)ACD/KOC (pH 5.5): 3205.85; (8)ACD/KOC (pH 7.4): 1280.31; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 68.37 cm³; (15)Molar Volume: 184.8 cm³; (16)Polarizability: 27.1×10^-24 cm³; (17)Surface Tension: 62.7 dyne/cm; (18)Density: 1.386 g/cm³; (19)Flash Point: 199.3 °C; (20)Enthalpy of Vaporization: 81.16 kJ/mol; (21)Boiling Point: 511.1 °C at 760 mmHg; (22)Vapour Pressure: 4.56E-11 mmHg at 25 °C.

Uses of 4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-: it is used to produce 5,7-Dihydroxy-2-phenyl-chromen-4-one. The reaction occurs with reagents DMSO-I₂-conc. H₂SO₄. The yield is 91%.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c3c(O[C@H](c1ccccc1)C2)cc(O)cc3O
(2) InChI: InChI=1/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1
(3) InChIKey: URFCJEUYXNAHFI-ZDUSSCGKBD

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	oral	> 1500mg/kg (1500mg/kg)		Dokl Akad Nauk resp. Uzb.Vol. (9-10), Pg. 55, 1995.