Cnicin
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Cnicin
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CAS No:
24394-09-0
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Formula:
C20H26O7
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Chemical Name:
Cnicin
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Synonyms:
Butanoic acid,3,4-dihydroxy-2-methylene-,(3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester,(3R)-;Cnicin;Germacra-1(10),4,11(13)-trien-12-oic acid,6α,8α,15-trihydroxy-,12,6-lactone,8-(3,4-dihydroxy-2-methylenebutyrate),(Z,E)-;Butanoic acid,3,4-dihydroxy-2-methylene-,2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester,[3aR-[3aR*,4S*(R*),6E,10Z,11aR*]]-;Butyric acid,3,4-dihydroxy-2-methylene-,8-ester with 6α,8α,15-trihydroxygermacra-1(10),4,11(13)-trien-12-oic acid γ-lactone;Cyclodeca[b]furan,butanoic acid deriv.;(+)-Cnicin;67254-09-5
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CAS No:
Characteristics
113.29000
0.95430
1.27g/cm3
143 °C
622.3ºC at 760 mmHg
219.1ºC
1.568
D20 +158° (c = 2.3 in ethanol)
Safety Information
22-24/25
|Warning|H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Computed Properties
Molecular Weight:378.4
XLogP3:0.2
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:6
Exact Mass:378.16785316
Monoisotopic Mass:378.16785316
Topological Polar Surface Area:113
Heavy Atom Count:27
Complexity:688
Undefined Atom Stereocenter Count:4
Undefined Bond Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes