Cas no 28894-74-8 (2,3-Epoxy-1,1,4,12-tetramethylperhydro-7,8a-ethanobenz[f]azulene-4,9,10,10a,12-pentol)
![2,3-Epoxy-1,1,4,12-tetramethylperhydro-7,8a-ethanobenz[f]azulene-4,9,10,10a,12-pentol structure](https://ossimg.kuujia.com/scimg/29000/28894-74-8x500.png)
28894-74-8 structure
Product Name:2,3-Epoxy-1,1,4,12-tetramethylperhydro-7,8a-ethanobenz[f]azulene-4,9,10,10a,12-pentol
CAS No:28894-74-8
MF:C20H32O6
MW:368.464487075806
CID:272650
Update Time:2024-02-29
2,3-Epoxy-1,1,4,12-tetramethylperhydro-7,8a-ethanobenz[f]azulene-4,9,10,10a,12-pentol Chemical and Physical Properties
Names and Identifiers
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- Grayanotoxane-5,6,7,10,16-pentol,2,3-epoxy-, (2b,3b,6b,7a)- (9CI)
- CID 101306856
- (2R,8aR,12R)-1,1,4β,12-Tetramethyl-1,2,3,3aα,4,4aβ,5,6,7,8,9,10-dodecahydro-10aH-2β,3β-epoxy-7β,8aβ-ethanobenzo[f]azulene-4,9α,10β,10aβ,12-pentol
- 2,3-Epoxy-1,1,4,12-tetramethylperhydro-7,8a-ethanobenz[f]azulene-4,9,10,10a,12-pentol
- 2β,3β-Epoxygrayanotoxane-5,6β,7α,10,16-pentol
- Lyoniol B
- Grayanotoxane-5,6,7,10,16-pentol, 2,3-epoxy-, (2β,3β,6β,7α)- (9CI)
-
- Inchi： 1S/C20H32O6/c1-16(2)15-11(26-15)12-18(4,24)10-6-5-9-7-19(10,8-17(9,3)23)13(21)14(22)20(12,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11+,12+,13-,14-,15+,17-,18-,19-,20+/m1/s1
- InChI Key： PEPXNJLMNKYXFN-PABWHZAUSA-N
- SMILES： O1[C@@H]2C(C)(C)[C@]3([C@@H]([C@H]([C@]45C[C@](C)([C@H](CC[C@H]4[C@](C)([C@@H]3[C@H]12)O)C5)O)O)O)O
Computed Properties
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 26
- Rotatable Bond Count: 0
- Complexity: 667
- Topological Polar Surface Area: 114
- XLogP3: 0.752
Experimental Properties
- Density: 1.40±0.1 g/cm3(Predicted)
- Melting Point: 279-281 °C
- Boiling Point: 535.8±50.0 °C(Predicted)
- pka: 13.40±0.70(Predicted)
2,3-Epoxy-1,1,4,12-tetramethylperhydro-7,8a-ethanobenz[f]azulene-4,9,10,10a,12-pentol 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
-
Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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