| SpectraBase Spectrum ID |
6QllfEatWra |
| Name |
(3S,5R)-3-[3-(Benzyloxy)propyl]-5-hydroxy-14-methoxy-3,4,5,6,7,8-hexahydro-1H-2-benzoxacyclododecin-1-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
424.224974125 u |
| Formula |
C26H32O5 |
| InChI |
InChI=1S/C26H32O5/c1-29-24-16-8-13-21-12-6-3-7-14-22(27)18-23(31-26(28)25(21)24)15-9-17-30-19-20-10-4-2-5-11-20/h2,4-6,8,10-13,16,22-23,27H,3,7,9,14-15,17-19H2,1H3/b12-6-/t22-,23+/m1/s1 |
| InChIKey |
GFMDCPQTVIMBSP-NFXQYFCOSA-N |
| Molecular Weight |
424.537 g/mol |
| SMILES |
[C@@]1(OC(C=2C(\C=C/CCC[C@](C1)(O)[H])=CC=CC2OC)=O)(CCCOCC=1C=CC=CC1)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.874244 |
![(3S,5R)-3-[3-(Benzyloxy)propyl]-5-hydroxy-14-methoxy-3,4,5,6,7,8-hexahydro-1H-2-benzoxacyclododecin-1-one](/api/spectrum/6QllfEatWra/structure.png?h=300&w=458 "(3S,5R)-3-[3-(Benzyloxy)propyl]-5-hydroxy-14-methoxy-3,4,5,6,7,8-hexahydro-1H-2-benzoxacyclododecin-1-one")
