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(1S,2S,5R,8S)-8-Methylene-1,4,4-triethyltricyclo[6.2.1.0(2,5)]undecan-15-ol 3,5-dinitrobenzoate

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(1S,2S,5R,8S)-8-Methylene-1,4,4-triethyltricyclo[6.2.1.0(2,5)]undecan-15-ol 3,5-dinitrobenzoate
SpectraBase Compound ID FsutlBczSpP
InChI InChI=1S/C22H28N2O6/c1-20(2)11-18-17(20)4-5-22(7-6-21(18,3)12-22)13-30-19(25)14-8-15(23(26)27)10-16(9-14)24(28)29/h8-10,17-18H,4-7,11-13H2,1-3H3/t17-,18+,21+,22+/m1/s1
InChIKey VDFIROBTNBOBKR-KSCDAYEDSA-N
Mol Weight 416.47 g/mol
Molecular Formula C22H28N2O6
Exact Mass 416.194737 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EDbmRIx1yQ5
Name (1S,2S,5R,8S)-8-Methylene-1,4,4-triethyltricyclo[6.2.1.0(2,5)]undecan-15-ol 3,5-dinitrobenzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 416.194736624 u
Formula C22H28N2O6
InChI InChI=1S/C22H28N2O6/c1-20(2)11-18-17(20)4-5-22(7-6-21(18,3)12-22)13-30-19(25)14-8-15(23(26)27)10-16(9-14)24(28)29/h8-10,17-18H,4-7,11-13H2,1-3H3/t17-,18+,21+,22+/m1/s1
InChIKey VDFIROBTNBOBKR-KSCDAYEDSA-N
Molecular Weight 416.474 g/mol
SMILES C=1(N(=O)=O)C=C(N(=O)=O)C=C(C1)C(OC[C@]12C[C@]([C@]3(CC([C@@]3(CC2)[H])(C)C)[H])(C)CC1)=O