| SpectraBase Spectrum ID |
C2TCsL4wqEu |
| Name |
1H-2,10A-Methanophenanthrene-1-carboxylic acid, dodecahydro-2,4B,8,8-tetramethyl-, methyl ester, [1S-(1.alpha.,2.beta.,4A.beta.,4B.alpha.,8A.beta.,10B.beta.)]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
318.255880333 u |
| Formula |
C21H34O2 |
| InChI |
InChI=1S/C21H34O2/c1-18(2)9-6-10-20(4)14(18)8-12-21-13-19(3,11-7-15(20)21)16(21)17(22)23-5/h14-16H,6-13H2,1-5H3/t14-,15+,16+,19+,20-,21?/m1/s1 |
| InChIKey |
KTDXKXVVPCQQHC-ILTKTHHHSA-N |
| Molecular Weight |
318.501 g/mol |
| SMILES |
C123[C@]([C@@]4(CCCC([C@]4(CC3)[H])(C)C)C)(CC[C@](C2)(C)[C@@]1(C(=O)OC)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.86117 |
![1H-2,10a-methanophenanthrene-1-carboxylic acid, dodecahydro-2,4b,8,8-tetramethyl-, methyl ester, [1S-(1.alpha.,2.beta.,4a.beta.,4b.alpha.,8a.beta.,10b.beta.)]-](/api/spectrum/C2TCsL4wqEu/structure.png?h=300&w=458 "1H-2,10a-methanophenanthrene-1-carboxylic acid, dodecahydro-2,4b,8,8-tetramethyl-, methyl ester, [1S-(1.alpha.,2.beta.,4a.beta.,4b.alpha.,8a.beta.,10b.beta.)]-")
