Cas no 58976-44-6 ()
structure
Product Name:
CAS No:58976-44-6
MF:C27H29NO11
MW:543.519268751144
CID:6645667
PubChem ID:151584
Update Time:2024-03-01
Chemical and Physical Properties
Names and Identifiers
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- Inchi： 1S/C27H29NO11/c1-10(30)27(36)7-12-19(15(8-27)38-17-6-13(28)24(33)16(9-29)39-17)26(35)21-20(23(12)32)22(31)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,13,15-17,24,29,32-33,35-36H,6-9,28H2,1-2H3
- InChI Key： GZDQEARIRBYISX-UHFFFAOYSA-N
- SMILES： O(C1CC(C(C(CO)O1)O)N)C1C2C(=C3C(C4C(=CC=CC=4C(C3=C(C=2CC(C(C)=O)(C1)O)O)=O)OC)=O)O
Computed Properties
- Exact Mass: 543.174
- Monoisotopic Mass: 543.174
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 6
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 39
- Rotatable Bond Count: 5
- Complexity: 977
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 6
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.3
- Topological Polar Surface Area: 206?2
Experimental Properties
- Density: 1.61
- Boiling Point: 816°Cat760mmHg
- Flash Point: 447.3°C
- Refractive Index: 1.709
Related Literature
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Robert J. Meagher,Anson V. Hatch,Ronald F. Renzi,Anup K. Singh Lab Chip, 2008,8, 2046-2053
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
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Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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