CAS 178306-47-3

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Also known as: 178306-47-3, 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid methyl ester, Benzenepropanoic acid,a-hydroxy-b-methoxy-b-phenyl-,methyl ester, Methyl(2s)-2-hydroxy-3-methoxy-3,3-diphenylpropanoate, Schembl571027, Amy1788

Molecular Formula

C₁₇H₁₈O₄

Molecular Weight

286.32 g/mol

InChI Key

BEPLSLADXOJCBY-UHFFFAOYSA-N

1 2D Structure

CAS 178306-47-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-hydroxy-3-methoxy-3,3-diphenylpropanoate

2.1.2 InChI

InChI=1S/C17H18O4/c1-20-16(19)15(18)17(21-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15,18H,1-2H3

2.1.3 InChI Key

BEPLSLADXOJCBY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C(C(C1=CC=CC=C1)(C2=CC=CC=C2)OC)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 178306-47-3

2. 2-hydroxy-3-methoxy-3,3-diphenylpropanoic Acid Methyl Ester

3. Benzenepropanoic Acid,a-hydroxy-b-methoxy-b-phenyl-,methyl Ester

4. Methyl(2s)-2-hydroxy-3-methoxy-3,3-diphenylpropanoate

5. Schembl571027

6. Amy1788

7. Dtxsid00441535

8. Bcp04676

9. Bbl035638

10. Mfcd09833706

11. Stl442453

12. Akos015856274

13. Ac-9020

14. Ce-0230

15. Sb46362

16. Db-021164

17. Cs-0150923

18. Ft-0669743

19. F16816

20. 306h473

21. A881404

22. Methyl 2-hydroxy-3-methoxy-3,3-diphenylpropionate

23. Methyl-2-hydroxy-3-methoxy-3,3-diphenylpropionate

24. Methyl2-hydroxy-3-methoxy-3,3-diphenylpropanoate

25. J-522023

26. Methyl 2-hydroxy-3-methoxy-3,3-diphenyl-propionate

27. 2-hydroxy-3,3-diphenyl-3-methoxypropanoic Acid Methyl Ester

28. Benzenepropanoic Acid,a-hydroxy-b-methoxy-b-phenyl-,methyl Este

29. Benzenepropanoic Acid, Alpha-hydroxy-beta-methoxy-beta-phenyl-, Methyl Ester

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈O₄
Molecular Weight	286.32 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	286.12050905 g/mol
Monoisotopic Mass	286.12050905 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	312
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1