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2571-22-4

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Basic Information
CAS No.: 2571-22-4
Name: TUTIN
Article Data: 3
Molecular Structure:
Molecular Structure of 2571-22-4 (TUTIN)
Formula: C15H18 O6
Molecular Weight: 294.304
Synonyms: Spiro[2,5-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepin-7,2'-oxiran]-3(2H)-one,hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)-,(1aS,1bS,2S,2'R,5R,6S,6aR,7aR,8S)- (9CI); Spiro[2,5-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepin-7,2'-oxiran]-3(2H)-one,hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)-,[1aS-(1aa,1bb,2b,5b,6a,6ab,7b,7aa,8S*)]-;Spiro[2,5-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepin-7,2'-oxiran]-3(2aH)-one, 1ab,1b,5a,6,6a,7ab-hexahydro-1ba,6b-dihydroxy-8a-isopropenyl-6aa-methyl- (8CI); Tutin (6CI,7CI); (+)-Tutin; Coriaria lactone
Density: 1.1975 (rough estimate)
Melting Point: 204 - 205 °C (hexane)
Boiling Point: 356.07°C (rough estimate)
Flash Point: 212.6oC
Safety: Poison by subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 91.82000
LogP: -0.61780
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Chemistry

Molecular Formula: C15H18O6
Molecular Weight: 294.2998
Molecular structure:
ACD/LogP: 1.38  
ACD/LogD (pH 5.5): 1.38 
ACD/LogD (pH 7.4): 1.38 
ACD/BCF (pH 5.5): 6.54 
ACD/BCF (pH 7.4): 6.54 
ACD/KOC (pH 5.5): 133.46 
ACD/KOC (pH 7.4): 133.46 
H bond acceptors: 6 
H bond donors: 2 
Freely Rotating Bonds: 3 
Index of Refraction: 1.637 
Molar Refractivity: 69.12 cm3 
Molar Volume: 192.5 cm3 
Polarizability: 27.4×10-24cm3 
Surface Tension: 64.5 dyne/cm 
Density: 1.52 g/cm3 
Flash Point: 212.6 °C 
Enthalpy of Vaporization: 95.54 kJ/mol 
Boiling Point: 550.9 °C at 760 mmHg 
Vapour Pressure: 1.96E-14 mmHg at 25 °C 

Uses

  Tutu (CAS No.2571-22-4) is commonly used as pharmaceutical raw material.

Toxicity Data With Reference

1.    

ipr-mus LD50:3 mg/kg

    JMCMAR    Journal of Medicinal Chemistry. 11 (1968),729.
2.    

scu-mus LD50:3613 µg/kg

    JAPMA8    Journal of the American Pharmaceutical Association, Scientific Edition. 29 (1940),2.
3.    

scu-rbt LD50:1521 µg/kg

    JAPMA8    Journal of the American Pharmaceutical Association, Scientific Edition. 29 (1940),2.
4.    

ivn-rbt LD50:1244 µg/kg

    JAPMA8    Journal of the American Pharmaceutical Association, Scientific Edition. 29 (1940),2.

Safety Profile

Poison by subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Tutu with CAS register number of 2571-22-4 is called as Tutin ; (7R,8R)-1aβ,1b,5,6,6a,7aβ-Hexahydro-1bα,6β-dihydroxy-6aα-methyl-8-(1-methylethenyl)spiro[2α,5α-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepine-7,2'-oxiran]-3(2H)-one ; Toot poison ; CHEBI:166171 ; CID75729 ; LS-146207 ,and so on.