Cas no 139953-21-2 (5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-8-methyl-a-methylene-2-oxo-, (5R,8S,8aR)-)
139953-21-2 structure
Product Name:5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-8-methyl-a-methylene-2-oxo-, (5R,8S,8aR)-
CAS No:139953-21-2
MF:C14H18O3
MW:234.290924549103
CID:179276
PubChem ID:132264
Update Time:2025-04-19
5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-8-methyl-a-methylene-2-oxo-, (5R,8S,8aR)- Chemical and Physical Properties
Names and Identifiers
-
- 5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-8-methyl-a-methylene-2-oxo-, (5R,8S,8aR)-
- 2-[(5R,8S,8aR)-8-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
- Isorupestonic acid
- 139953-21-2
- 5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-8-methyl-alpha-methylene-2-oxo-, (5R-(5alpha,8alpha,8aalpha))-
- DTXSID80161204
-
- Inchi： 1S/C14H18O3/c1-8-3-4-10(9(2)14(16)17)5-11-6-12(15)7-13(8)11/h6,8,10,13H,2-5,7H2,1H3,(H,16,17)/t8-,10+,13+/m0/s1
- InChI Key： DQHZYBAJZKMYQB-IYYTYJHQSA-N
- SMILES： O=C1C=C2C[C@H](C(=C)C(=O)O)CC[C@H](C)[C@H]2C1
Computed Properties
- Exact Mass: 234.12600
- Monoisotopic Mass: 234.125594432g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 2
- Complexity: 406
- 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
- Surface Charge: 0
- Tautomer Count: 13
- XLogP3: 2
- Topological Polar Surface Area: 54.4?2
Experimental Properties
- PSA: 54.37000
- LogP: 2.57880
5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-8-methyl-a-methylene-2-oxo-, (5R,8S,8aR)- Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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3. An integrated chip for immunofluorescence and its application to analyze lysosomal storage disordersJie Shen,Ying Zhou,Tu Lu,Junya Peng,Zhixiang Lin,Yuhong Pang,Li Yu Lab Chip, 2012,12, 317-324
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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