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82-09-7

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Basic Information
CAS No.: 82-09-7
Name: 5-HYDROXYDEQUELIN
Article Data: 3
Molecular Structure:
Molecular Structure of 82-09-7 (5-HYDROXYDEQUELIN)
Formula: C23H22O7
Molecular Weight: 410.423
Synonyms: 5-Hydroxydequelin;3H-Bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one,13,13a-dihydro-6-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aS-cis)- (8CI);
Density: 1.312 g/cm3
Melting Point: 222℃
Boiling Point: 607.2 °C at 760 mmHg
Flash Point: 213 °C
PSA: 83.45000
LogP: 3.71350
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Specification

The α-Toxicarol, with the CAS registry number 82-09-7, is also known as 5-Hydroxydequelin. It belongs to the product category of Miscellaneous Natural Products. This chemical's molecular formula is C23H22O7 and molecular weight is 410.42. What's more, its systematic name is called (7aS,13aS)-6-hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one.

Physical properties about α-Toxicarol are: (1)ACD/LogP: 6.06; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 7; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 72.45 Å2; (7)Index of Refraction: 1.6; (8)Molar Refractivity: 106.96 cm3; (9)Molar Volume: 312.6 cm3; (10)Surface Tension: 47.5 dyne/cm; (11)Density: 1.312 g/cm3; (12)Flash Point: 213 °C; (13)Enthalpy of Vaporization: 93.55 kJ/mol; (14)Boiling Point: 607.2 °C at 760 mmHg; (15)Vapour Pressure: 2.46E-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c5c(O[C@@H]3COc1cc(OC)c(OC)cc1[C@H]23)c4\C=C/C(Oc4cc5O)(C)C
(2) InChI: InChI=1/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1
(3) InChIKey: JLTNCZQNGBLBGO-MOPGFXCFBD

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo oral 300mg/kg (300mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Industrial and Engineering Chemistry. Vol. 29, Pg. 429, 1937.
rabbit LD oral > 1500mg/kg (1500mg/kg)   Industrial and Engineering Chemistry. Vol. 29, Pg. 429, 1937.
rat LD oral > 1500mg/kg (1500mg/kg)   Industrial and Engineering Chemistry. Vol. 29, Pg. 429, 1937.