CAS 956-89-8

LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

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1 End Use APIs
9 Related Intermediates

Chemistry

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Also known as: 956-89-8, Alpha,alpha-diphenyl-gamma-butyrolactone, 3,3-diphenyloxolan-2-one, Dihydro-3,3-diphenyl-2(3h)-furanone, Einecs 213-480-3, Mls001359823

Molecular Formula

C₁₆H₁₄O₂

Molecular Weight

238.28 g/mol

InChI Key

IRQJWIUKHLVISG-UHFFFAOYSA-N

1 2D Structure

CAS 956-89-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,3-diphenyloxolan-2-one

2.1.2 InChI

InChI=1S/C16H14O2/c17-15-16(11-12-18-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2

2.1.3 InChI Key

IRQJWIUKHLVISG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COC(=O)C1(C2=CC=CC=C2)C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 956-89-8

2. Alpha,alpha-diphenyl-gamma-butyrolactone

3. 3,3-diphenyloxolan-2-one

4. Dihydro-3,3-diphenyl-2(3h)-furanone

5. Einecs 213-480-3

6. Mls001359823

7. Schembl577105

8. Chembl1892419

9. Dtxsid00241895

10. Hms3021l04

11. 3,3-diphenyltetrahydrofuran-2-one

12. Zinc2563990

13. Mfcd00005393

14. Akos016009712

15. Ncgc00247300-01

16. 2(3h)-furanone, Dihydro-3,3-diphenyl-

17. Smr001224388

18. Db-057599

19. Ft-0606147

20. Alpha , Alpha -diphenyl- Gamma -butyrolactone

21. .alpha.,.alpha.-diphenyl-.gamma.-butyrolactone

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄O₂
Molecular Weight	238.28 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	238.099379685 g/mol
Monoisotopic Mass	238.099379685 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	280
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1