CAS 852821-06-8

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Also known as: 852821-06-8, Tp-808, Tp808, (4as,8as,9s)-3-(benzyloxy)-4a-[(tert-butyldimethylsilyl)oxy]-9-(dimethylamino)-8h,8ah,9h-naphtho[2,3-d][1,2]oxazole-4,5-dione, Drsenone, Cid 11363682

Molecular Formula

C₂₆H₃₄N₂O₅Si

Molecular Weight

482.6 g/mol

InChI Key

SLXLVVLJLQJWFG-JCWFFFCVSA-N

1 2D Structure

CAS 852821-06-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

2.1.2 InChI

InChI=1S/C26H34N2O5Si/c1-25(2,3)34(6,7)33-26-18(14-11-15-19(26)29)21(28(4)5)22-20(23(26)30)24(27-32-22)31-16-17-12-9-8-10-13-17/h8-13,15,18,21H,14,16H2,1-7H3/t18-,21-,26-/m0/s1

2.1.3 InChI Key

SLXLVVLJLQJWFG-JCWFFFCVSA-N

2.1.4 Canonical SMILES

CC(C)(C)[Si](C)(C)OC12C(CC=CC1=O)C(C3=C(C2=O)C(=NO3)OCC4=CC=CC=C4)N(C)C

2.1.5 Isomeric SMILES

CC(C)(C)[Si](C)(C)O[C@@]12[C@@H](CC=CC1=O)[C@@H](C3=C(C2=O)C(=NO3)OCC4=CC=CC=C4)N(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 852821-06-8

2. Tp-808

3. Tp808

4. (4as,8as,9s)-3-(benzyloxy)-4a-[(tert-butyldimethylsilyl)oxy]-9-(dimethylamino)-8h,8ah,9h-naphtho[2,3-d][1,2]oxazole-4,5-dione

5. Drsenone

6. Cid 11363682

7. Schembl6125122

8. Ex-a325

9. (4as,8as,9s)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8h-benzo[f][1,2]benzoxazole-4,5-dione

10. Amy14168

11. Bcp08232

12. Mfcd28023585

13. Tp 808

14. Akos027338721

15. Zinc195972651

16. Ds-12237

17. Cs-0008722

18. A863623

19. (4as,8as,9s)-3-(benzyloxy)-4a-(tert- Butyldimethylsilyloxy)-9-(dimethylamino)-8a,9- Dihydronaphtho[2,3-d]isoxazole-4,5(4ah,8h)-dione

20. (4as,8as,9s)-3-(benzyloxy)-4a-[(tert-butyldimethylsilyl)oxy]-9-(dimethylamino)-4h,4ah,5h,8h,8ah,9h-naphtho[2,3-d][1,2]oxazole-4,5-dione

21. 8aalpha,9-dihydro-3-(benzyloxy)-4aalpha-(tert-butyldimethylsilyloxy)-9alpha-(dimethylamino)naphtho[2,3-d]isoxazole-4,5(4ah,8h)-dione

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₄N₂O₅Si
Molecular Weight	482.6 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	482.22369872 g/mol
Monoisotopic Mass	482.22369872 g/mol
Topological Polar Surface Area	81.9 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	817
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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