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(2S,3S,6R)-8-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3,6-dihydroxy-2,6-dimethyloctanoic acid methyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(2S,3S,6R)-8-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3,6-dihydroxy-2,6-dimethyloctanoic acid methyl ester
SpectraBase Compound ID 4w8wTRe3RfO
InChI InChI=1S/C25H46O5/c1-17-9-10-20-22(3,4)12-8-13-25(20,29)24(17,6)16-15-23(5,28)14-11-19(26)18(2)21(27)30-7/h17-20,26,28-29H,8-16H2,1-7H3/t17-,18+,19+,20+,23+,24-,25+/m1/s1
InChIKey BFXACLHBXYNMSA-INXNGHJVSA-N
Mol Weight 426.6 g/mol
Molecular Formula C25H46O5
Exact Mass 426.334525 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 93PmCn0VpxE
Name (2S,3S,6R)-8-[(1R,2R,4as,8as)-8A-Hydroxy-1,2,5,5-tetramethyl-3,4,4A,6,7,8-hexahydro-2H-naphthalen-1-yl]-3,6-dihydroxy-2,6-dimethyloctanoic acid methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 426.334524576 u
Formula C25H46O5
InChI InChI=1S/C25H46O5/c1-17-9-10-20-22(3,4)12-8-13-25(20,29)24(17,6)16-15-23(5,28)14-11-19(26)18(2)21(27)30-7/h17-20,26,28-29H,8-16H2,1-7H3/t17-,18+,19+,20+,23+,24-,25+/m1/s1
InChIKey BFXACLHBXYNMSA-INXNGHJVSA-N
Molecular Weight 426.638 g/mol
SMILES [C@]12([C@](CC[C@](CC[C@@]([C@@](C(=O)OC)(C)[H])(O)[H])(O)C)([C@](C)(CC[C@]2(C(C)(C)CCC1)[H])[H])C)O