Cas no 55475-52-0 (1-Azaspiro[5.5]undecan-8-ol,7-[(1Z)-1,3-butadienyl]-2-[(2Z)-2-penten-4-ynyl]-, (2S,6R,7S,8S)- (9CI))
![1-Azaspiro[5.5]undecan-8-ol,7-[(1Z)-1,3-butadienyl]-2-[(2Z)-2-penten-4-ynyl]-, (2S,6R,7S,8S)- (9CI) structure](https://ossimg.kuujia.com/scimg/55500/55475-52-0x500.png)
55475-52-0 structure
Product Name:1-Azaspiro[5.5]undecan-8-ol,7-[(1Z)-1,3-butadienyl]-2-[(2Z)-2-penten-4-ynyl]-, (2S,6R,7S,8S)- (9CI)
CAS No:55475-52-0
MF:C19H27NO
MW:285.423785448074
CID:371384
PubChem ID:6450312
Update Time:2025-04-19
1-Azaspiro[5.5]undecan-8-ol,7-[(1Z)-1,3-butadienyl]-2-[(2Z)-2-penten-4-ynyl]-, (2S,6R,7S,8S)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1-Azaspiro[5.5]undecan-8-ol,7-[(1Z)-1,3-butadienyl]-2-[(2Z)-2-penten-4-ynyl]-, (2S,6R,7S,8S)- (9CI)
- 7-[(1Z)-1,3-Butadienyl]-2-[(2Z)-2-penten-4-ynyl]-1-azaspiro[5.5]undeca n-8-ol
- Neodihydrohistrionicotoxin
- 1-Azaspiro(5.5)undecan-8-ol, 7-(1,3-butadienyl)-2-(2-penten-4-ynyl)-, (6R-(6alpha(2S*(Z)),7beta(Z),8alpha))-
- 55475-52-0
-
- Inchi： 1S/C19H27NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1,4-7,12,16-18,20-21H,2,8-11,13-15H2/b7-5-,12-6-/t16-,17-,18+,19-/m1/s1
- InChI Key： FQIWPVJJYOOITJ-AFVFYVOOSA-N
- SMILES： O[C@H]1CCC[C@]2(CCC[C@@H](C/C=C\C#C)N2)[C@@H]1/C=C\C=C
Computed Properties
- Exact Mass: 285.20941
- Monoisotopic Mass: 285.209264
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 21
- Rotatable Bond Count: 4
- Complexity: 455
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 32.3
- XLogP3: 3.6
Experimental Properties
- Density: 1.02
- Boiling Point: 412.4°C at 760 mmHg
- Flash Point: 79.6°C
- Refractive Index: 1.549
- PSA: 32.26
1-Azaspiro[5.5]undecan-8-ol,7-[(1Z)-1,3-butadienyl]-2-[(2Z)-2-penten-4-ynyl]-, (2S,6R,7S,8S)- (9CI) Related Literature
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
-
Sandip Gangadhar Balwe,Yeon Tae Jeong Org. Biomol. Chem., 2018,16, 1287-1296
-
Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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