1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate

2.1.2 InChI

InChI=1S/C21H18O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16,18,23,26H,13H2/t16-,18+,21-/m1/s1

2.1.3 InChI Key

UUNZIGRBVXAOSR-PLMTUMEDSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 193410-84-3

2. Refchem:934511

3. ((1s,5r,6s)-5-(benzoyloxy)-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl)methyl Benzoate

4. Mfcd23701742

5. [(1s,5r,6s)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl Benzoate

6. (4r,5s,6s)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-,2-cyclohexen-1-one

7. [(1s,5r,6s)-5-(benzoyloxy)-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl Benzoate

8. Orb1684144

9. Chembl4468212

10. Schembl29921810

11. Dtxsid90441923

12. Hy-n2051

13. Akos016010697

14. Da-59271

15. Ms-26261

16. Cs-0018540

17. 5-[(benzoyloxy)methyl]-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl Benzoate

18. [(1s,5r,6s)-5-benzoyloxy-1,6-dihydroxy-2-oxo-cyclohex-3-en-1-yl]methyl Benzoate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₈O₇
Molecular Weight	382.4 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	110
Heavy Atom Count	28
Formal Charge	0
Complexity	616
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

Zeylenone