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2H-Pyran-2-one,6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)- (19902-91-1)

Identification
Name:2H-Pyran-2-one,6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)-
Synonyms:2H-Pyran-2-one,5,6-dihydro-4-methoxy-6-[3,4-(methylenedioxy)phenethyl]-, (S)- (8CI);2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (S)-;Methysticin, dihydro- (6CI);(+)-Dihydromethysticin;7,8-Dihydromethysticin;DHM;Dihydromethysticin;Methysticin, 7,8-dihydro-;NSC 112159;
CAS:19902-91-1
Molecular Formula: C15H16O5
Molecular Weight: 276.286
InChI: InChI=1/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1
Molecular Structure: (C15H16O5) 2H-Pyran-2-one,5,6-dihydro-4-methoxy-6-[3,4-(methylenedioxy)phenethyl]-, (S)- (8CI);2H-Pyran-2-one, ...
Properties
Flash Point: 476.1 °C at 760 mmHg
Boiling Point: 476.1 °C at 760 mmHg
Density:1.28 g/cm3
Refractive index:1.575
Specification:

The IUPAC name of 2H-Pyran-2-one,6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)- is (2S)-2-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one. With the CAS registry number 19902-91-1, it is also named as Dihydromethysticin. The product's category is coumarins. In addition, its molecular formula is C15H16O5 and its molecular weight is 276.28. 

The other characteristics of 2H-Pyran-2-one,6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)- can be summarized as: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 13.97; (6)ACD/BCF (pH 7.4): 13.97; (7)ACD/KOC (pH 5.5): 229.84; (8)ACD/KOC (pH 7.4): 229.84; (9)H bond acceptors: 5; (10)H bond donors: 0; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 71.07 cm3; (15)Molar Volume: 214.9 cm3; (16)Polarizability: 28.17×10-24cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 214.1 °C; (20)Enthalpy of Vaporization: 73.98 kJ/mol; (21)Boiling Point: 476.1 °C at 760 mmHg; (22)Vapour Pressure: 3.13E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C\1O[C@H](CC(/OC)=C/1)CCc2ccc3OCOc3c2
(2)InChI:InChI=1/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1
(3)InChIKey:RSIWXFIBHXYNFM-NSHDSACABV
(4)Std. InChI:InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1
(5)Std. InChIKey:RSIWXFIBHXYNFM-NSHDSACASA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intraperitoneal > 200mg/kg (200mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

GASTROINTESTINAL: NAUSEA OR VOMITING		 Archives Internationales de Pharmacodynamie et de Therapie. Vol. 138, Pg. 505, 1962.
mouse LD50 intraperitoneal 420mg/kg (420mg/kg)   Experientia. Vol. 26, Pg. 283, 1970.
mouse LD50 oral 1050mg/kg (1050mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Archives Internationales de Pharmacodynamie et de Therapie. Vol. 138, Pg. 505, 1962.
rabbit LD50 intraperitoneal 300mg/kg (300mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

GASTROINTESTINAL: NAUSEA OR VOMITING		 Archives Internationales de Pharmacodynamie et de Therapie. Vol. 138, Pg. 505, 1962.
 

Flash Point: 476.1 °C at 760 mmHg
Safety Data
 

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