| SpectraBase Spectrum ID |
8h82giPkmEn |
| Name |
(3R,5ar,6R,7S)-6-[2-[(3ar,5R,6S,8ar)-1,4,4,6-Tetramethyl-6-oxidanyl-3,3A,5,7,8,8A-hexahydroazulen-5-yl]ethyl]-2,2,5A,7-tetramethyl-4,5,6,8,9,9A-hexahydro-3H-benzo[B]oxepine-3,7-diol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
476.386560150 u |
| Formula |
C30H52O4 |
| InChI |
InChI=1S/C30H52O4/c1-19-9-10-21-20(19)13-17-29(7,32)22(26(21,2)3)11-12-23-28(6)16-14-24(31)27(4,5)34-25(28)15-18-30(23,8)33/h9,20-25,31-33H,10-18H2,1-8H3/t20-,21+,22+,23+,24+,25?,28+,29-,30-/m0/s1 |
| InChIKey |
HIZFHSNFGXRHLE-DJLHQCGXSA-N |
| Molecular Weight |
476.742 g/mol |
| SMILES |
[C@]12([C@]([C@](O)(C)CCC1OC(C)(C)[C@@](CC2)(O)[H])(CC[C@@]1(C([C@]2([C@@](C(C)=CC2)([H])CC[C@@]1(O)C)[H])(C)C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.954238 |
![(3R,5aR,6R,7S)-6-[2-[(3aR,5R,6S,8aR)-1,4,4,6-tetramethyl-6-oxidanyl-3,3a,5,7,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol](/api/spectrum/8h82giPkmEn/structure.png?h=300&w=458 "(3R,5aR,6R,7S)-6-[2-[(3aR,5R,6S,8aR)-1,4,4,6-tetramethyl-6-oxidanyl-3,3a,5,7,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol")
