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6H-Dibenzo[b,d]pyran-9-methanol,3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-,(6aS,10aS)- (112924-45-5)

Identification
Name:6H-Dibenzo[b,d]pyran-9-methanol,3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-,(6aS,10aS)-
Synonyms:6H-Dibenzo[b,d]pyran-9-methanol,3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-,(6aS-trans)-;Dexanabinol;HU 211;PRS 211007-000;Sinnabidiol;
CAS:112924-45-5
Molecular Formula: C25H38O3
Molecular Weight: 386.57
InChI: InChI=1/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1
Molecular Structure: (C25H38O3) 6H-Dibenzo[b,d]pyran-9-methanol,3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl...
Properties
Density:1.03g/cm3
Refractive index:1.525
Solubility:DMSO: soluble
Specification:

The Dexanabinol is an organic compound with the formula C25H38O3. The IUPAC name of this chemical is (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol. With the CAS registry number 112924-45-5, it is also named as 6H-Dibenzo[b,d]pyran-9-methanol, 3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-, (6aS,10aS)-. The product's classification code are Anti-Arrhythmia Agents; Antiemetics; Autonomic Agents; Cardiovascular Agents; Central Nervous System Agents; Excitatory Amino Acid Agents; Excitatory amino acid antagonists; Gastrointestinal Agents; Neuroprotective Agents; Neurotransmitter Agents; Peripheral Nervous System Agents; Protective Agents. Besides, it is widely used in scientific research as well as currently being studied for practical applications such as treatment of head injury or stroke., which should be stored at temperature of -20 °C.

Physical properties about Dexanabinol are: (1)ACD/LogP: 8.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.19; (4)ACD/LogD (pH 7.4): 8.19; (5)ACD/BCF (pH 5.5): 988774.25; (6)ACD/BCF (pH 7.4): 984180.81; (7)ACD/KOC (pH 5.5): 680537.25; (8)ACD/KOC (pH 7.4): 677375.69; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 115.11 cm3; (15)Molar Volume: 375.2 cm3; (16)Polarizability: 45.63×10-24cm3; (17)Surface Tension: 37.3 dyne/cm; (18)Density: 1.03 g/cm3; (19)Flash Point: 238.1 °C; (20)Enthalpy of Vaporization: 77.18 kJ/mol; (21)Boiling Point: 470.1 °C at 760 mmHg; (22)Vapour Pressure: 1.22E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc2cc(cc1OC([C@H]3C/C=C(\C[C@@H]3c12)CO)(C)C)C(C)(C)CCCCCC
(2)InChI: InChI=1/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1
(3)InChIKey: SSQJFGMEZBFMNV-PMACEKPBBA
(4)Std. InChI: InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1
(5)Std. InChIKey: SSQJFGMEZBFMNV-PMACEKPBSA-N

Biological Activity: NMDA antagonist (IC 50 = 11 μ M for inhibition of [ 3 H]MK-801 binding to rat forebrain membranes). Protects against NMDA- and quisqualate-induced neurotoxicity (EC 50 = 3.8 μ M) and enhances dopamine D 1 receptor activity. Inhibits NF- κ B, reducing TNF- α , IL-6 and nitric oxide production, and acts as a free radical scavenger. Exhibits beneficial effects in experimental models of multiple sclerosis, bacterial meningitis, septic shock, epilepsy, and traumatic and ischemic brain injury. Brain penetrant.
Safety Data
 

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