(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,12-Triacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,8-diyl dibenzoate
8043
Reference
(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,12-Triacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,8-diyl dibenzoate Structure
Systematic / IUPAC Name: (1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,12-Triacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,8-diyl dibenzoate
ID: Reference8043
Other Names: 2H-3,9a-Methano-1-benzoxepin-4,5,6,7,10-pentol, 5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 5,7,10-triacetate 4,6-dibenzoate, (3R,4R,5S,5aS,6R,7S,9R,9aS,10R)-
Formula: C37H42O13
Spectral Data
(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,12-Triacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,8-diyl dibenzoate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP |
| No. of Spectral Trees | 2 |
| No. of Spectra | 5829 |
| Tandem Spectra | MS1, MS2, MS3, MS4, MS5 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 6/7/2018 8:12:59 AM |
Identificators
| InChI | InChI=1S/C37H42O13/c1-20-18-27(45-22(3)39)30(49-34(43)26-16-12-9-13-17-26)36(19-44-21(2)38)32(47-24(5)41)29(48-33(42)25-14-10-8-11-15-25)28-31(46-23(4)40)37(20,36)50-35(28,6)7/h8-17,20,27-32H,18-19H2,1-7H3/t20-,27+,28-,29-,30+,31-,32-,36+,37-/m1/s1 |
| InChI Key | PACOALGXOJLUSI-CEVVBJQHSA-N |
| Canonical SMILES | CC1CC(C(C2(C13C(C(C(C2OC(=O)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C |
| CAS | |
| Splash | |
| Other Names | 2H-3,9a-Methano-1-benzoxepin-4,5,6,7,10-pentol, 5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 5,7,10-triacetate 4,6-dibenzoate, (3R,4R,5S,5aS,6R,7S,9R,9aS,10R)- |