Cas no 110082-89-8 (Benzoic acid,3,4,5-trihydroxy-, (1R,2R,4S,6R)-4-carboxy-6-hydroxy-1,2,4-cyclohexanetriylester)
110082-89-8 structure
Product Name:Benzoic acid,3,4,5-trihydroxy-, (1R,2R,4S,6R)-4-carboxy-6-hydroxy-1,2,4-cyclohexanetriylester
CAS No:110082-89-8
MF:C28H24O18
MW:648.479370117188
CID:222916
PubChem ID:452237
Update Time:2025-04-19
Benzoic acid,3,4,5-trihydroxy-, (1R,2R,4S,6R)-4-carboxy-6-hydroxy-1,2,4-cyclohexanetriylester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,3,4,5-trihydroxy-, (1R,2R,4S,6R)-4-carboxy-6-hydroxy-1,2,4-cyclohexanetriylester
- (1S,3R,4R,5R)-3-hydroxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
- 1,3,4-Tri-O-galloylquinic acid
- Benzoic acid, 3,4,5-trihydroxy-, 4-carboxy-6-hydroxy-1,2,4-cyclohexanetriyl ester, [1R-(1a,2b,4a,6a)]-
- Benzoic acid, 3,4,5-trihydroxy-, 4-carboxy-6-hydroxy-1,2,4-cyclohexanetriyl ester, (1R-(1alpha,2beta,4alpha,6alpha)-)-
- GN-8
- 110082-89-8
- CHEMBL451413
- DTXSID00149140
- (1S,3R,4R,5R)-3-hydroxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid
-
- Inchi： 1S/C28H24O18/c29-12-1-9(2-13(30)20(12)36)24(39)44-19-8-28(27(42)43,46-26(41)11-5-16(33)22(38)17(34)6-11)7-18(35)23(19)45-25(40)10-3-14(31)21(37)15(32)4-10/h1-6,18-19,23,29-38H,7-8H2,(H,42,43)/t18-,19-,23-,28+/m1/s1
- InChI Key： MFFWGSMFANTCDY-LGFATHPOSA-N
- SMILES： O(C(C1C=C(C(=C(C=1)O)O)O)=O)[C@@]1(C(=O)O)C[C@H]([C@H]([C@@H](C1)OC(C1C=C(C(=C(C=1)O)O)O)=O)OC(C1C=C(C(=C(C=1)O)O)O)=O)O
Computed Properties
- Exact Mass: 648.096
- Monoisotopic Mass: 648.096
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 11
- Hydrogen Bond Acceptor Count: 18
- Heavy Atom Count: 46
- Rotatable Bond Count: 10
- Complexity: 1100
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.1
- Topological Polar Surface Area: 319?2
Experimental Properties
- Density: 1.98
- Boiling Point: 1114.4°C at 760 mmHg
- Flash Point: 364.6°C
- Refractive Index: 1.826
- PSA: 318.50000
- LogP: 0.62310
Benzoic acid,3,4,5-trihydroxy-, (1R,2R,4S,6R)-4-carboxy-6-hydroxy-1,2,4-cyclohexanetriylester 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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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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3. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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