1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-hydroxyphenyl)propanoate

2.1.2 InChI

InChI=1S/C15H20O5/c1-15(2)19-10-13(20-15)9-18-14(17)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,13,16H,5,8-10H2,1-2H3/t13-/m1/s1

2.1.3 InChI Key

TWMFOGUTFPLVQZ-CYBMUJFWSA-N

2.2 Other Identifiers

2.2.1 UNII

MM5EF9L9HQ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 144256-11-1

2. ((s)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-hydroxyphenyl)propanoate

3. [(4s)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-hydroxyphenyl)propanoate

4. Benzenepropanoic Acid, 4-hydroxy-, [(4s)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl Ester

5. Mm5ef9l9hq

6. (4s)-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(4- Hydroxybenzene) Propanoic Acid,methyl Ester (landiolol)

7. ((4s)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxybenzenepropanoate

8. [(4s)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-hydroxybenzenepropanoate

9. Benzenepropanoic Acid, 4-hydroxy-, ((4s)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl Ester

10. 4-hydroxybenzenepropanoic Acid [(4s)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl Ester

11. Unii-mm5ef9l9hq

12. Schembl15417887

13. Dtxsid90451022

14. Akos015918328

15. Ac-24025

16. F87124

17. (s)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl3-(4-hydroxyphenyl)propanoate

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₀O₅
Molecular Weight	280.32 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	65
Heavy Atom Count	20
Formal Charge	0
Complexity	320
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 144256-11-1