Cas no 66774-71-8 ((1R,3aR,4S,7aR)-7a-methyl-1-((S)-1-oxopropan-2-yl)octahydro-1H-inden-4-yl benzoate)
66774-71-8 structure
Product Name:(1R,3aR,4S,7aR)-7a-methyl-1-((S)-1-oxopropan-2-yl)octahydro-1H-inden-4-yl benzoate
CAS No:66774-71-8
MF:C20H26O3
MW:314.418646335602
CID:833849
PubChem ID:10859985
Update Time:2025-04-19
(1R,3aR,4S,7aR)-7a-methyl-1-((S)-1-oxopropan-2-yl)octahydro-1H-inden-4-yl benzoate Chemical and Physical Properties
Names and Identifiers
-
- (1R,3aR,4S,7aR)-7a-methyl-1-((S)-1-oxopropan-2-yl)octahydro-1H-inden-4-yl benzoate
- (4S,7aR)-7a-Methyl-1-[(2S)-1-oxo-2-propanyl]octahydro-1H-inden-4- yl benzoate
- Benzoic acid 7a-methyl-1-(1-methyl-2-oxo-ethyl)-octahydro-inden-4-yl ester
- (4S,7aR)-<wbr>
- 1H-Indene<wbr>
- LogP
- 66774-71-8
- AKOS017343748
- [(1R,3aR,4S,7aR)-7a-Methyl-1-[(1S)-1-methyl-2-oxo-ethyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
- SCHEMBL9010682
-
- Inchi： 1S/C20H26O3/c1-14(13-21)16-10-11-17-18(9-6-12-20(16,17)2)23-19(22)15-7-4-3-5-8-15/h3-5,7-8,13-14,16-18H,6,9-12H2,1-2H3/t14-,16-,17+,18+,20-/m1/s1
- InChI Key： DCXYXPCMRLYABB-RDGCENLJSA-N
- SMILES： O(C(C1C=CC=CC=1)=O)[C@H]1CCC[C@]2(C)[C@@H]([C@@H](C=O)C)CC[C@H]21
Computed Properties
- Exact Mass: 314.18828
- Monoisotopic Mass: 314.18819469g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 23
- Rotatable Bond Count: 5
- Complexity: 440
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.7
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- Density: 1.104
- Boiling Point: 422.365°C at 760 mmHg
- Flash Point: 183.17°C
- Refractive Index: 1.542
- PSA: 43.37
(1R,3aR,4S,7aR)-7a-methyl-1-((S)-1-oxopropan-2-yl)octahydro-1H-inden-4-yl benzoate Related Literature
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David B. Cordes,Alexandra M. Z. Slawin,Stefania Righetto,Denis Jacquemin,Eli Zysman-Colman,Véronique Guerchais Dalton Trans., 2018,47, 8292-8300
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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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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Eunice Y.-L. Hui,Bhimsen Rout,Yaw Sing Tan,Kok-Ping Chan,Charles W. Johannes Org. Biomol. Chem., 2018,16, 389-392
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5. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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