Cas no 66419-03-2 ((4R,4aS,8aR)-6-methyl-4-(propan-2-yl)-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid)
66419-03-2 structure
Product Name:(4R,4aS,8aR)-6-methyl-4-(propan-2-yl)-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CAS No:66419-03-2
MF:C15H22O2
MW:234.333984851837
CID:1710129
PubChem ID:442392
Update Time:2025-04-21
(4R,4aS,8aR)-6-methyl-4-(propan-2-yl)-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid Chemical and Physical Properties
Names and Identifiers
-
- (4R,4aS,8aR)-6-methyl-4-(propan-2-yl)-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
- (4R,4aS,8aR)-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
- UNII-DR07Q5J492
- CHEBI:9054
- 1-Naphthalenecarboxylic acid, 3,4,4a,7,8,8a-hexahydro-6-methyl-4-(1-methylethyl)-, (4R-(4alpha,4aalpha,8aalpha))-
- C09721
- DR07Q5J492
- 1-Naphthalenecarboxylic acid, 3,4,4a,7,8,8a-hexahydro-6-methyl-4-(1-methylethyl)-, (4R,4aS,8aR)-
- CHEMBL1087671
- Sclerosporin
- 66419-03-2
- DTXSID70331818
- Q27108254
- (+)-Sclerosporin
- 1-NAPHTHALENECARBOXYLIC ACID, 3,4,4A,7,8,8A-HEXAHYDRO-6-METHYL-4-(1-METHYLETHYL)-, (4R-(4.ALPHA.,4A.ALPHA.,8A.ALPHA.))-
-
- Inchi： 1S/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/t11-,12+,14-/m1/s1
- InChI Key： WMNZIVZTRJKKHL-MBNYWOFBSA-N
- SMILES： OC(C1=CC[C@H](C(C)C)[C@H]2C=C(C)CC[C@H]21)=O
Computed Properties
- Exact Mass: 234.16206
- Monoisotopic Mass: 234.161979940g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 2
- Complexity: 376
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.4
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- PSA: 37.3
(4R,4aS,8aR)-6-methyl-4-(propan-2-yl)-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid Related Literature
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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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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