(4aR,5aS,9R,10aS,11R,11aR)11-(p-Bromobenzoyloxy)-4,4a,5a,6,9,10a,11,11a-decahydrooxepino[2',3':5,6]pyrano[3,2-d]-1.3-dioxin-9-methanol

SpectraBase Compound ID	54qteQQZWXM
InChI	InChI=1S/C21H25BrO7/c1-21(2)25-11-16-18(29-21)19(28-20(24)12-6-8-13(22)9-7-12)17-15(27-16)5-3-4-14(10-23)26-17/h3-4,6-9,14-19,23H,5,10-11H2,1-2H3/t14-,15+,16-,17+,18-,19-/m1/s1
InChIKey	XKJKAJCGVFJQMC-JWXAEQQXSA-N Google Search
Mol Weight	469.33 g/mol
Molecular Formula	C21H25BrO7
Exact Mass	468.078366 g/mol

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SpectraBase Spectrum ID	2nRsccZi3E
Name	(4aR,5aS,9R,10aS,11R,11aR)11-(p-Bromobenzoyloxy)-4,4a,5a,6,9,10a,11,11a-decahydrooxepino[2',3':5,6]pyrano[3,2-d]-1.3-dioxin-9-methanol
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C21H25BrO7
InChI	InChI=1S/C21H25BrO7/c1-21(2)25-11-16-18(29-21)19(28-20(24)12-6-8-13(22)9-7-12)17-15(27-16)5-3-4-14(10-23)26-17/h3-4,6-9,14-19,23H,5,10-11H2,1-2H3/t14-,15+,16-,17+,18-,19-/m1/s1
InChIKey	XKJKAJCGVFJQMC-JWXAEQQXSA-N
Molecular Weight	469.328 g/mol
SMILES	OC[C@]1(C=CC[C@]2([C@@]([C@]([C@]3([C@](O2)(COC(O3)(C)C)[H])[H])(OC(c2ccc(cc2)Br)=O)[H])(O1)[H])[H])[H]
SPLASH	splash10-0019-0900300000-0a7872eedf77afc94c5b
Source of Spectrum	F-53-3067-21
Synonyms	4-Bromobenzoic acid [(4aR,5aS,9R,10aS,11R,11aR)-9-(hydroxymethyl)-2,2-dimethyl-4,4a,5a,6,9,10a,11,11a-octahydro-[1,3]dioxino[4,5]pyrano[2,4-c]oxepin-11-yl] ester [(4aR,5aS,9R,10aS,11R,11aR)-9-(hydroxymethyl)-2,2-dimethyl-4,4a,5a,6,9,10a,11,11a-octahydro-[1,3]dioxino[4,5]pyrano[2,4-c]oxepin-11-yl] 4-bromobenzoate [(4aR,5aS,9R,10aS,11R,11aR)-9-(hydroxymethyl)-2,2-dimethyl-4,4a,5a,6,9,10a,11,11a-octahydro-[1,3]dioxino[4,5]pyrano[2,4-c]oxepin-11-yl] 4-bromanylbenzoate
Wiley ID	800786