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(2R,3S,6S,10Z,12E)-2-chloro-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-benzofuran-7-yl]trideca-10,12-dien-4-one

View entire compound with spectra: 1 MS (GC)

(2R,3S,6S,10Z,12E)-2-chloro-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-benzofuran-7-yl]trideca-10,12-dien-4-one
SpectraBase Compound ID u3dRHkS1VF
InChI InChI=1S/C24H35ClO3/c1-17(8-5-9-18(2)16-21(26)22(27)19(3)25)10-6-13-24(4)14-7-11-20-12-15-28-23(20)24/h6,10,12-13,15,18-19,22,27H,5,7-9,11,14,16H2,1-4H3/b13-6+,17-10-/t18-,19+,22+,24+/m0/s1
InChIKey IGLKUNSGZGFDPG-MVWKWEGQSA-N
Mol Weight 407.0 g/mol
Molecular Formula C24H35ClO3
Exact Mass 406.227473 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CZiITTBhEJQ
Name (2R,3S,6S,10Z,12E)-2-chloro-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-benzofuran-7-yl]trideca-10,12-dien-4-one
Appearance Pale yellow oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C24H35ClO3
InChI InChI=1S/C24H35ClO3/c1-17(8-5-9-18(2)16-21(26)22(27)19(3)25)10-6-13-24(4)14-7-11-20-12-15-28-23(20)24/h6,10,12-13,15,18-19,22,27H,5,7-9,11,14,16H2,1-4H3/b13-6+,17-10-/t18-,19+,22+,24+/m0/s1
InChIKey IGLKUNSGZGFDPG-MVWKWEGQSA-N
Instrument Name Hitachi M-2500
Ionization Type EI
Literature Reference DOI 10.1021/np020456p
Molecular Weight 406.994 g/mol
Optical Rotation [a]D30 = +3.3 (c = 0.3, CHCl3)
Reported Formula C24H35(35)ClO3
SMILES O[C@@](C(C[C@](CCC\C(=C/C=C/[C@@]1(CCCc2c1occ2)C)C)(C)[H])=O)([C@@](C)(Cl)[H])[H]
SPLASH splash10-05fr-0829200000-1e882502b4abd4a18bfe
Source of Spectrum G4-66-253-6
Wiley ID 1881248