CAS No.35825-57-1,(R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-phenanthro(1,2-b)furan-10,11-dione Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	35825-57-1
Name:	(R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-phenanthro(1,2-b)furan-10,11-dione
Article Data:	6

Formula:	C₁₉H₂₀O₃
Molecular Weight:	296.366
Synonyms:	Cryptotanshine; TANSHINONE,CRYPTO; (R)-(?)-1,6,6-Trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11-dione; (R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-phenanthro(1,2-b)furan-10,11-dione;
Density:	1.23 g/cm³
Melting Point:	184-185oC
Boiling Point:	459 °C at 760 mmHg
Flash Point:	203.4 °C
Appearance:	orange needle crystal
Hazard Symbols:	T,N
Risk Codes:	25-50/53
Safety:	45-60-61
PSA:	43.37000
LogP:	3.44330

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Specification

The Cryptotanshinone is an organic compound with the formula C₁₉H₂₀O₃. The IUPAC name of this chemical is (1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione. With the CAS registry number 35825-57-1, it is also named as Phenanthro(1,2-b)furan-10,11-dione, 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (R)-. The product's categories are Anthraquinones, Hydroquinones and Quinones; The group of Danshen. Additionally, this chemical should be stored at RT.

The other characteristics of this product can be summarized as: (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): 3295.06; (6)ACD/BCF (pH 7.4): 3295.06; (7)ACD/KOC (pH 5.5): 11473.1; (8)ACD/KOC (pH 7.4): 11473.1; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 82.21 cm³; (15)Molar Volume: 239.4 cm³; (16)Surface Tension: 49.6 dyne/cm; (17)Enthalpy of Vaporization: 71.94 kJ/mol; (18)Vapour Pressure: 1.31E-08 mmHg at 25°C; (19)Tautomer Count: 321; (20)Exact Mass: 296.141245; (21)MonoIsotopic Mass: 296.141245; (22)Topological Polar Surface Area: 43.4; (23)Heavy Atom Count: 22; (24)Complexity: 571; (25)Defined Atom StereoCenter Count: 1.

Preparation of Cryptotanshinone: It can be obtained by (+)-neocryptotanshinone. This reaction needs reagent conc. H₂SO₄ and solvent ethanol at temperature of 25 °C. The reaction time is 45 min. The yield is 100%.

Uses of Cryptotanshinone: It can be used to produce 1,6,6-trimethyl-6,7,8,9-tetrahydro-phenanthro[1,2-b]furan-10,11-dione. This reaction needs reagent DDQ and solvent benzene at temperature of 25 °C. The reaction time is 42 hours. The yield is 91%.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C2c1c4c(ccc1C=3OC[C@@H](C=3C2=O)C)C(C)(C)CCC4
2. InChI:InChI=1/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
3. InChIKey:GVKKJJOMQCNPGB-JTQLQIEIBZ