(2′S,5aS,6R,9aS)-1,5a,6,7,8,9a-Hexahydro-6-(1-methylethyl)-1-oxospiro[2-benzoxepin-9(3H),2′-oxirane]-4-carboxylic acid
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![(2′S,5aS,6R,9aS)-1,5a,6,7,8,9a-Hexahydro-6-(1-methylethyl)-1-oxospiro[2-benzoxepin-9(3H),2′-oxirane]-4-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/03f93b01afc44a099a27eca4b620f727.png "(2′S,5aS,6R,9aS)-1,5a,6,7,8,9a-Hexahydro-6-(1-methylethyl)-1-oxospiro[2-benzoxepin-9(3H),2′-oxirane]-4-carboxylic acid")
(2′S,5aS,6R,9aS)-1,5a,6,7,8,9a-Hexahydro-6-(1-methylethyl)-1-oxospiro[2-benzoxepin-9(3H),2′-oxirane]-4-carboxylic acid
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CAS No:
57710-57-3
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Formula:
C15H20O5
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Chemical Name:
(2′S,5aS,6R,9aS)-1,5a,6,7,8,9a-Hexahydro-6-(1-methylethyl)-1-oxospiro[2-benzoxepin-9(3H),2′-oxirane]-4-carboxylic acid
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Synonyms:
Spiro[2-benzoxepin-9(3H),2′-oxirane]-4-carboxylic acid,1,5a,6,7,8,9a-hexahydro-6-(1-methylethyl)-1-oxo-,(2′S,5aS,6R,9aS)-;Spiro[2-benzoxepin-9(3H),2′-oxirane]-4-carboxylic acid,1,5a,6,7,8,9a-hexahydro-6-(1-methylethyl)-1-oxo-,[5aS-(5aα,6α,9β,9aβ)]-;(2′S,5aS,6R,9aS)-1,5a,6,7,8,9a-Hexahydro-6-(1-methylethyl)-1-oxospiro[2-benzoxepin-9(3H),2′-oxirane]-4-carboxylic acid;Avocettin;Heptelidic acid;Koningic acid;(+)-Heptelidic acid;74310-84-2;84502-40-9
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CAS No:
(2′S,5aS,6R,9aS)-1,5a,6,7,8,9a-Hexahydro-6-(1-methylethyl)-1-oxospiro[2-benzoxepin-9(3H),2′-oxirane]-4-carboxylic acid Basic Attributes
280.32 g/mol
280.32
Computed Properties
Molecular Weight:280.32
XLogP3:1.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:280.13107373
Monoisotopic Mass:280.13107373
Topological Polar Surface Area:76.1
Heavy Atom Count:20
Complexity:481
Defined Atom Stereocenter Count:3
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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