For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Benzoic acid, 4-bromo-, 2,3,4,4a,5,10,11,11a-octahydro-4a-hydroxy-1,1-dimethyl-8-(1-methylethyl)-5-oxo-1H-dibenzo[a,d]cyclohepten-7-yl ester, (4aR-trans)-

View entire compound with spectra: 1 MS (GC)

Benzoic acid, 4-bromo-, 2,3,4,4a,5,10,11,11a-octahydro-4a-hydroxy-1,1-dimethyl-8-(1-methylethyl)-5-oxo-1H-dibenzo[a,d]cyclohepten-7-yl ester, (4aR-trans)-
SpectraBase Compound ID 3bati8s0EDD
InChI InChI=1S/C27H31BrO4/c1-16(2)20-14-18-8-11-23-26(3,4)12-5-13-27(23,31)24(29)21(18)15-22(20)32-25(30)17-6-9-19(28)10-7-17/h6-7,9-10,14-16,23,31H,5,8,11-13H2,1-4H3/t23-,27+/m0/s1
InChIKey FRAMWCRZPZNDIS-WNCULLNHSA-N
Mol Weight 499.45 g/mol
Molecular Formula C27H31BrO4
Exact Mass 498.140572 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID BzDwqHWLKZk
Name Benzoic acid, 4-bromo-, 2,3,4,4a,5,10,11,11a-octahydro-4a-hydroxy-1,1-dimethyl-8-(1-methylethyl)-5-oxo-1H-dibenzo[a,d]cyclohepten-7-yl ester, (4aR-trans)-
CAS Registry Number 106540-58-3
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H31BrO4
InChI InChI=1S/C27H31BrO4/c1-16(2)20-14-18-8-11-23-26(3,4)12-5-13-27(23,31)24(29)21(18)15-22(20)32-25(30)17-6-9-19(28)10-7-17/h6-7,9-10,14-16,23,31H,5,8,11-13H2,1-4H3/t23-,27+/m0/s1
InChIKey FRAMWCRZPZNDIS-WNCULLNHSA-N
Molecular Weight 499.445 g/mol
SMILES O[C@@]12C(c3cc(OC(c4ccc(cc4)Br)=O)c(cc3CC[C@]1(C(C)(C)CCC2)[H])C(C)C)=O
SPLASH splash10-001r-0901000000-dfefc945e8c1c0748517
Source of Spectrum F-42-534-10
Synonyms (4aR,11aS)-4a-hydroxy-8-isopropyl-1,1-dimethyl-5-oxo-2,3,4,4a,5,10,11,11a-octahydro-1H-dibenzo[a,d]cyclohepten-7-yl 4-bromobenzoate Pisiferdiol-O-bromobenzoate
Wiley ID 1398549