Cas no 61543-66-6 (2(3H)-Benzofuranone, hexahydro-3-methylene-5-oxo-, trans-)
61543-66-6 structure
Product Name:2(3H)-Benzofuranone, hexahydro-3-methylene-5-oxo-, trans-
CAS No:61543-66-6
MF:C9H10O3
MW:166.173902988434
CID:475581
PubChem ID:71394787
Update Time:2025-04-19
2(3H)-Benzofuranone, hexahydro-3-methylene-5-oxo-, trans- Chemical and Physical Properties
Names and Identifiers
-
- 2(3H)-Benzofuranone, hexahydro-3-methylene-5-oxo-, trans-
- (3aS,7aR)-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione
- (3aS,7aR)-3-Methylidenetetrahydro-1-benzofuran-2,5(3H,4H)-dione
- DTXSID10816457
- 61543-66-6
-
- Inchi： 1S/C9H10O3/c1-5-7-4-6(10)2-3-8(7)12-9(5)11/h7-8H,1-4H2/t7-,8+/m0/s1
- InChI Key： VHSMWCJECZOBFJ-JGVFFNPUSA-N
- SMILES： O1C(C(=C)[C@@H]2CC(CC[C@@H]12)=O)=O
Computed Properties
- Exact Mass: 166.063
- Monoisotopic Mass: 166.062994177g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 0
- Complexity: 267
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.4
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
2(3H)-Benzofuranone, hexahydro-3-methylene-5-oxo-, trans- Related Literature
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Xingqun Zheng,Lele Song,Xin Feng,Li Li,Zidong Wei J. Mater. Chem. A, 2020,8, 14145-14151
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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