Cas no 127331-49-1 (7-Oxabicyclo[2.2.1]heptane-2,3,5-tricarboxylicacid, 5-ethyl ester, (2-exo,3-exo,5-endo)- (9CI))
![7-Oxabicyclo[2.2.1]heptane-2,3,5-tricarboxylicacid, 5-ethyl ester, (2-exo,3-exo,5-endo)- (9CI) structure](https://ossimg.kuujia.com/scimg/127500/127331-49-1x500.png)
127331-49-1 structure
Product Name:7-Oxabicyclo[2.2.1]heptane-2,3,5-tricarboxylicacid, 5-ethyl ester, (2-exo,3-exo,5-endo)- (9CI)
CAS No:127331-49-1
MF:C11H14O7
MW:258.224664211273
CID:148515
PubChem ID:198725
Update Time:2025-04-19
7-Oxabicyclo[2.2.1]heptane-2,3,5-tricarboxylicacid, 5-ethyl ester, (2-exo,3-exo,5-endo)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 7-Oxabicyclo[2.2.1]heptane-2,3,5-tricarboxylicacid, 5-ethyl ester, (2-exo,3-exo,5-endo)- (9CI)
- (1R,2R,3S,4S,5S)-5-ethoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
- DTXSID80925863
- 5-endo-(Ethoxycarbonyl)endothall
- 127331-49-1
- 5-(Ethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
- 7-Oxabicyclo(2.2.1)heptane-2,3,5-tricarboxylic acid, 5-ethyl ester, (2-exo,3-exo,5-endo)-
- 5-Ethyl 7-oxabicyclo(2.2.1)heptane-2,3,5-tricarboxylate (2-exo,3-exo,5-endo)-
-
- Inchi： 1S/C11H14O7/c1-2-17-11(16)4-3-5-6(9(12)13)7(10(14)15)8(4)18-5/h4-8H,2-3H2,1H3,(H,12,13)(H,14,15)/t4-,5+,6-,7-,8-/m0/s1
- InChI Key： KLJMWDHCGAZVEJ-BJNUKLAGSA-N
- SMILES： O1[C@@H]2C[C@H](C(=O)OCC)[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)O
Computed Properties
- Exact Mass: 258.074
- Monoisotopic Mass: 258.074
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 18
- Rotatable Bond Count: 5
- Complexity: 391
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.6
- Topological Polar Surface Area: 110?2
Experimental Properties
- Density: 1.476
- Boiling Point: 474.3°C at 760 mmHg
- Flash Point: 186.8°C
- Refractive Index: 1.543
7-Oxabicyclo[2.2.1]heptane-2,3,5-tricarboxylicacid, 5-ethyl ester, (2-exo,3-exo,5-endo)- (9CI) Related Literature
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
-
H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
-
Eunice Y.-L. Hui,Bhimsen Rout,Yaw Sing Tan,Kok-Ping Chan,Charles W. Johannes Org. Biomol. Chem., 2018,16, 389-392
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Raktani Bikshapathi,Sai Prathima Parvathaneni,Vaidya Jayathirtha Rao Green Chem., 2017,19, 4446-4450
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