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37006-36-3

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Basic Information
CAS No.: 37006-36-3
Name: (2S)-2-Hydroxy-2-methyl-3-chloropropanoic acid (3aR,9S)-8α,9β-dihydroxy-9-(chloromethyl)-3,6-bis(methylene)-2-oxo-2,3,3aβ,4,5,6,6aβ,7,8,9,9aβ,9bα-dodecahydroazuleno[4,5-b]furan-4β-yl ester
Molecular Structure:
Molecular Structure of 37006-36-3 ((2S)-2-Hydroxy-2-methyl-3-chloropropanoic acid (3aR,9S)-8α,9β-dihydroxy-9-(chloromethyl)-3,6-bis(methylene)-2-oxo-2,3,3aβ,4,5,6,6aβ,7,8,9,9aβ,9bα-dodecahydroazuleno[4,5-b]furan-4β-yl ester)
Formula: C19H24Cl2O7
Molecular Weight: 435.33
Synonyms: Centaurepensin;Chlorohyssopifolin A;
Density: 1.44g/cm3
Boiling Point: 624.8°Cat760mmHg
Flash Point: 331.7°C
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of Cl−.
PSA: 113.29000
LogP: 0.91260
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Chemistry

Molecule structure of Hyrcanin (CAS NO.37006-36-3) :

IUPAC Name: [(3aR,4S,6aR,8R,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate 
Molecular Weight: 435.29566 g/mol
Molecular Formula: C19H24Cl2O7 
Density: 1.44 g/cm3 
Boiling Point: 624.8 °C at 760 mmHg 
Flash Point: 331.7 °C
Index of Refraction: 1.586
Molar Refractivity: 100.84 cm3
Molar Volume: 300.4 cm3
Polarizability: 39.97×10-24 cm3
Surface Tension: 59.3 dyne/cm 
Enthalpy of Vaporization: 106.05 kJ/mol
Vapour Pressure: 3.14E-18 mmHg at 25 °C
XLogP3-AA: 0.8
H-Bond Donor: 3
H-Bond Acceptor: 7
Rotatable Bond Count: 5
Exact Mass: 434.089909
MonoIsotopic Mass: 434.089909
Topological Polar Surface Area: 113
Heavy Atom Count: 28
Complexity: 725
Defined Atom StereoCenter Count: 8
Canonical SMILES: CC(CCl)(C(=O)OC1CC(=C)C2CC(C(C2C3C1C(=C)C(=O)O3)(CCl)O)O)O
Isomeric SMILES: C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CCl)O)O)O
InChI: InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14-,15-,18+,19+/m0/s1
InChIKey of Hyrcanin (CAS NO.37006-36-3) : NUVAJKJDTZTFLK-KPSOQAITSA-N

Toxicity Data With Reference

1.    

dni-mus ast 5 mg/L

     PLMEAA    Planta Medica. 40 (1980),179.
2.    

uns-mus ast 5 mg/L

     PLMEAA    Planta Medica. 40 (1980),179.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of Cl−.

Specification

 Hyrcanin (CAS NO.37006-36-3) is also called Centaurepensin ; Chlorohyssopiflobin A ; Chlorohyssopifolin A ; 
NSC 280869 ; Propanoic acid, 3-chloro-2-hydroxy-2-methyl-, 9-(chloromethyl)dodecahydro-8,9-dihydroxy-3,6-bis(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3a-alpha,4-alpha(S*),6a-alpha,8-beta,9-alpha,9a-alpha,9b-beta))- .