Cas no 1346764-79-1 (bruceolline I)
bruceolline I structure
Product Name:bruceolline I
CAS No:1346764-79-1
MF:C13H13NO3
MW:231.247223615646
CID:2053454
PubChem ID:56833857
Update Time:2025-04-21
bruceolline I Chemical and Physical Properties
Names and Identifiers
-
- bruceolline I
- DTXSID801142798
- (2R)-2,6-dihydroxy-3,3-dimethyl-3,4-dihydrocyclopenta[b]indol-1(2H)-one
- CHEBI:68920
- CHEMBL1922990
- Cyclopent[b]indol-1(2H)-one, 3,4-dihydro-2,6-dihydroxy-3,3-dimethyl-, (2R)-
- 1346764-79-1
- Q27137275
-
- Inchi： 1S/C13H13NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,12,14-15,17H,1-2H3/t12-/m0/s1
- InChI Key： YVCJAXRJLMHQET-LBPRGKRZSA-N
- SMILES： O[C@H]1C(C2C3C=CC(=CC=3NC=2C1(C)C)O)=O
Computed Properties
- Exact Mass: 231.08954328g/mol
- Monoisotopic Mass: 231.08954328g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 0
- Complexity: 355
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.8
- Topological Polar Surface Area: 73.3?2
bruceolline I Related Literature
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2. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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