Cas no 265644-25-5 (Purpszilbysjem-bpldgkmqsa-)
Purpszilbysjem-bpldgkmqsa- structure
Product Name:Purpszilbysjem-bpldgkmqsa-
CAS No:265644-25-5
MF:C15H18O3
MW:246.301624774933
CID:6644048
PubChem ID:10562371
Update Time:2024-03-02
Purpszilbysjem-bpldgkmqsa- Chemical and Physical Properties
Names and Identifiers
-
- 265644-25-5
- PURPSZILBYSJEM-BPLDGKMQSA-
- InChI=1/C15H18O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,14-15,17-18H,8H2,1-2H3/t12-,14-,15-/m1/s1
- DTXSID601131117
- (2S,3R,4R)-3,4-Dihydro-3,4-dihydroxy-2-(3-methyl-2-buten-1-yl)-1(2H)-naphthalenone
- CHEMBL497278
- Purpszilbysjem-bpldgkmqsa-
-
- Inchi： 1S/C15H18O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,14-15,17-18H,8H2,1-2H3/t12-,14-,15-/m1/s1
- InChI Key： PURPSZILBYSJEM-BPLDGKMQSA-N
- SMILES： O[C@H]1[C@@H](C2C=CC=CC=2C([C@H]1C/C=C(\C)/C)=O)O
Computed Properties
- Exact Mass: 246.125594432g/mol
- Monoisotopic Mass: 246.125594432g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 18
- Rotatable Bond Count: 2
- Complexity: 344
- 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: 1.9
- Topological Polar Surface Area: 57.5?2
Purpszilbysjem-bpldgkmqsa- Related Literature
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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