1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane

2.1.2 InChI

InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3

2.1.3 InChI Key

GEKNCWQQNMEIMS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(OCC2C(O2)CO1)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 57280-22-5

2. 4,4-dimethyl-3,5,8-trioxabic-yclo[5,1,0]octane

3. Mfcd16621162

4. 4,4-dimethyl-3,5,8-trioxabicyclo(5.1.0)octane

5. 4,4-dimethyl-3,5,8-trioxabicyclo-[5.1.0]-octane

6. Ec 421-750-9

7. 4,4-dimethyl-3,5,8-trioxabicyclo[5,1,0]octane

8. Schembl1223255

9. Amy5474

10. Dtxsid10972789

11. Bcp17091

12. Cs1776

13. Akos016007973

14. Sb40516

15. Ac-26559

16. As-19260

17. Sy053244

18. Cs-0043326

19. D5200

20. 4,4-dimethyl-3,5, 8-trioxabicyclo[5.1.0]octane

21. A1-01688

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₂O₃
Molecular Weight	144.17 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	144.078644241 g/mol
Monoisotopic Mass	144.078644241 g/mol
Topological Polar Surface Area	31 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	130
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 57280-22-5