Cas no 86413-60-7 (Thielavin C)
Thielavin C structure
Product Name:Thielavin C
CAS No:86413-60-7
MF:C32H36O10
MW:580.622250556946
CID:991621
PubChem ID:135219
Update Time:2024-03-01
Thielavin C Chemical and Physical Properties
Names and Identifiers
-
- thielavin C
- 4-[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
- Thielavin-C
- Benzoic acid, 4-((2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy)-2-methoxy-3,5,6-trimethyl-, 4-carboxy-3-methoxy-2,5,6-trimethylphenyl ester
- CHEBI:211169
- 86413-60-7
- DTXSID20235534
- Thielavin C
-
- Inchi： 1S/C32H36O10/c1-12-15(4)24(33)18(7)25(34)21(12)31(37)41-27-17(6)14(3)23(29(40-11)20(27)9)32(38)42-26-16(5)13(2)22(30(35)36)28(39-10)19(26)8/h33-34H,1-11H3,(H,35,36)
- InChI Key： SXEAWTIIAHALTL-UHFFFAOYSA-N
- SMILES： O(C(C1C(=C(C)C(=C(C)C=1C)O)O)=O)C1=C(C)C(=C(C(=O)OC2C(C)=C(C(C(=O)O)=C(C)C=2C)OC)C(C)=C1C)OC
Computed Properties
- Exact Mass: 580.23084734g/mol
- Monoisotopic Mass: 580.23084734g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 42
- Rotatable Bond Count: 9
- Complexity: 971
- 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
- XLogP3: 7.3
- Topological Polar Surface Area: 149
Thielavin C Related Literature
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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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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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