Cas no 85-23-4 (Spinulosin)
Spinulosin structure
Product Name:Spinulosin
Spinulosin Chemical and Physical Properties
Names and Identifiers
-
- 2,5-Cyclohexadiene-1,4-dione,2,5-dihydroxy-3-methoxy-6-methyl-
- SPINULOSIN
- 17WG1DAS77
- 2,5-dihydroxy-3-methyl-6-methoxy-1,4-benzoquinone
- GFAZBXKENDSJEB-UHFFFAOYSA-N
- 3,6-dihydroxy-5-methoxy-p-toluquinone
- 3,6-dihydroxy-4-methoxy-2,5-toluquinone
- Q27251944
- 2,5-Dihydroxy-3-methoxy-6-methylbenzo-1,4-quinone #
- 2,5-Dihydroxy-3-methoxy-6-methyl-2,5-cyclohexadiene-1,4-dione
- 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methoxy-6-methyl-
- SPINULOSIN [MI]
- 2,5-dihydroxy-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
- 3-METHYL-6-METHOXY-2,5-DIHYDROXY-1,4-BENZOQUINONE
- HYDROXYFUMIGATIN
- 85-23-4
- SCHEMBL33978
- UNII-17WG1DAS77
- DTXSID80879392
- Spinulosin
-
- Inchi: 1S/C8H8O5/c1-3-4(9)6(11)8(13-2)7(12)5(3)10/h9,12H,1-2H3
- InChI Key: GFAZBXKENDSJEB-UHFFFAOYSA-N
- SMILES: O(C)C1C(C(=C(C)C(C=1O)=O)O)=O
Computed Properties
- Exact Mass: 184.037
- Monoisotopic Mass: 184.037
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 348
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 83.8
- XLogP3: 0.3
Experimental Properties
- Density: 1.2850 (rough estimate)
- Melting Point: 202°
- Boiling Point: 238.08°C (rough estimate)
- Flash Point: 152.4°C
- Refractive Index: 1.4330 (estimate)
Spinulosin Related Literature
-
Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
-
Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
-
Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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