Cas no 110082-91-2 (Benzoic acid, 3,4,5-trihydroxy-, (1R,5R,6S)-3-carboxy-5,6-dihydroxy-2-cyclohexen-1-yl ester)
110082-91-2 structure
Product Name:Benzoic acid, 3,4,5-trihydroxy-, (1R,5R,6S)-3-carboxy-5,6-dihydroxy-2-cyclohexen-1-yl ester
CAS No:110082-91-2
MF:C14H14O9
MW:326.255565166473
CID:1195139
PubChem ID:10449030
Update Time:2024-03-01
Benzoic acid, 3,4,5-trihydroxy-, (1R,5R,6S)-3-carboxy-5,6-dihydroxy-2-cyclohexen-1-yl ester Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 3,4,5-trihydroxy-,(1R,5R,6S)-3-carboxy-5,6-dihydroxy-2-cyclohexen-1-yl ester
- Benzoic acid, 3,4,5-trihydroxy-, (1R,5R,6S)-3-carboxy-5,6-dihydroxy-2-cyclohexen-1-yl ester
- 110082-91-2
- UNII-0Q46TTD0BA
- 3-Galloylshikimic acid
- 0Q46TTD0BA
- Q27237097
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- Inchi： 1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2-4,9-10,12,15-19H,1H2,(H,20,21)/t9-,10-,12+/m1/s1
- InChI Key： CFCRCJAHPCJZLP-FOGDFJRCSA-N
- SMILES： C(O[C@H]1[C@@H](O)[C@H](O)CC(C(O)=O)=C1)(=O)C1=CC(O)=C(O)C(O)=C1
Computed Properties
- Exact Mass: 326.06378202g/mol
- Monoisotopic Mass: 326.06378202g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 6
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 23
- Rotatable Bond Count: 4
- Complexity: 491
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.6
- Topological Polar Surface Area: 165?2
Benzoic acid, 3,4,5-trihydroxy-, (1R,5R,6S)-3-carboxy-5,6-dihydroxy-2-cyclohexen-1-yl ester Related Literature
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1. An all-solid-state imprinted polymer-based potentiometric sensor for determination of bisphenol S?Rongning Liang,Tanji Yin,Ruiqing Yao,Wei Qin RSC Adv., 2016,6, 73308-73312
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Ni-Na Sun,Fengli Qu,Xiaobing Zhang,Shufang Zhang,Jinmao You Analyst, 2015,140, 1827-1831
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S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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