Cas no 79404-34-5 ((E)-2-Methyl-2-butenoic acid [(2aS,12R)-4,5,7aα,9,10,10aβ,11,11aβ-octahydro-12-hydroxy-10-methylene-2,9-dioxo-3H-2a,6-methano-2H-oxete[2',3':4,5]cyclodeca[1,2-b]furan-11α-yl] ester)
![(E)-2-Methyl-2-butenoic acid [(2aS,12R)-4,5,7aα,9,10,10aβ,11,11aβ-octahydro-12-hydroxy-10-methylene-2,9-dioxo-3H-2a,6-methano-2H-oxete[2',3':4,5]cyclodeca[1,2-b]furan-11α-yl] ester structure](https://ossimg.kuujia.com/scimg/79500/79404-34-5x500.png)
79404-34-5 structure
Product Name:(E)-2-Methyl-2-butenoic acid [(2aS,12R)-4,5,7aα,9,10,10aβ,11,11aβ-octahydro-12-hydroxy-10-methylene-2,9-dioxo-3H-2a,6-methano-2H-oxete[2',3':4,5]cyclodeca[1,2-b]furan-11α-yl] ester
CAS No:79404-34-5
MF:C20H22O7
MW:374.384486675262
CID:1797200
Update Time:2024-03-01
(E)-2-Methyl-2-butenoic acid [(2aS,12R)-4,5,7aα,9,10,10aβ,11,11aβ-octahydro-12-hydroxy-10-methylene-2,9-dioxo-3H-2a,6-methano-2H-oxete[2',3':4,5]cyclodeca[1,2-b]furan-11α-yl] ester Chemical and Physical Properties
Names and Identifiers
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- (E)-2-Methyl-2-butenoic acid [(2aS,12R)-4,5,7aα,9,10,10aβ,11,11aβ-octahydro-12-hydroxy-10-methylene-2,9-dioxo-3H-2a,6-methano-2H-oxete[2',3':4,5]cyclodeca[1,2-b]furan-11α-yl] ester
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- Inchi： 1S/C20H22O7/c1-4-9(2)17(22)26-14-13-10(3)18(23)25-12(13)8-11-6-5-7-20(15(11)21)16(14)27-19(20)24/h4,8,12-16,21H,3,5-7H2,1-2H3
- InChI Key： LFAJCPGSXMKITG-UHFFFAOYSA-N
- SMILES： CC=C(C(OC1C2C(OC(C2=C)=O)C=C2C(C3(C1OC3=O)CCC2)O)=O)C
Computed Properties
- Exact Mass: 374.137
- Monoisotopic Mass: 374.137
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 27
- Rotatable Bond Count: 3
- Complexity: 807
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 99.1A^2
- XLogP3: 0.89
(E)-2-Methyl-2-butenoic acid [(2aS,12R)-4,5,7aα,9,10,10aβ,11,11aβ-octahydro-12-hydroxy-10-methylene-2,9-dioxo-3H-2a,6-methano-2H-oxete[2',3':4,5]cyclodeca[1,2-b]furan-11α-yl] ester Related Literature
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Vitaly Gurylev,Chung-Yi Su,Tsong-Pyng Perng Phys. Chem. Chem. Phys., 2016,18, 16033-16038
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
79404-34-5 ((E)-2-Methyl-2-butenoic acid [(2aS,12R)-4,5,7aα,9,10,10aβ,11,11aβ-octahydro-12-hydroxy-10-methylene-2,9-dioxo-3H-2a,6-methano-2H-oxete[2',3':4,5]cyclodeca[1,2-b]furan-11α-yl] ester) Related Products
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