Cas no 819816-59-6 (2-(1-methylethoxy)-(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborole)
819816-59-6 structure
Product Name:2-(1-methylethoxy)-(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborole
CAS No:819816-59-6
MF:C13H23BO3
MW:238.130924463272
CID:3039446
PubChem ID:66741716
Update Time:2025-04-21
2-(1-methylethoxy)-(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborole Chemical and Physical Properties
Names and Identifiers
-
- 2-(1-methylethoxy)-(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborole
- (1S,2S,3R,5S)-(+)-2-isopropoxy-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole;
- 819816-59-6
- (3AS,4S,6S,7aR)-2-isopropoxy-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole
- 2-(1-methylethoxy)-(3aS, 4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborole
- SCHEMBL606989
- BRRQBXYYCLERBQ-KQXIARHKSA-N
-
- Inchi： 1S/C13H23BO3/c1-8(2)15-14-16-11-7-9-6-10(12(9,3)4)13(11,5)17-14/h8-11H,6-7H2,1-5H3/t9-,10-,11+,13-/m0/s1
- InChI Key： BRRQBXYYCLERBQ-KQXIARHKSA-N
- SMILES： O1B(OC(C)C)O[C@@H]2C[C@@H]3C[C@H]([C@]12C)C3(C)C
Computed Properties
- Exact Mass: 238.17400
- Monoisotopic Mass: 238.1740248Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 2
- Complexity: 331
- 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
- Topological Polar Surface Area: 27.7?2
Experimental Properties
- PSA: 27.69000
- LogP: 2.63640
2-(1-methylethoxy)-(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborole 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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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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