(2s,2Ar,4ar,7ar,7bs)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1h-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
基本情報
- CAS
96684-80-9- 標準SMILES
COc1cc(O)c(C(=O)O[C@H]2C[C@@]3(C)[C@@H]4CC(C)(C)C[C@@H]4C=C(C=O)[C@@]23O)c(C)c1Cl- InChIKey
QETHRCCHQRWBIJ-RJPCOFTLSA-N- 分子式
- C24H29ClO6
- 平均分子量
- 448.9 g/mol
- 単同位体質量
- 448.1652663
概要
[(2S,2aR,4aR,7aR,7bS)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate has been reported in Armillaria mellea and Armillaria ostoyae with data available.
名称と識別子
- 優先名称
- (2s,2Ar,4ar,7ar,7bs)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1h-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
- IUPAC
- [(2S,2aR,4aR,7aR,7bS)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
名称と別名
(2s,2ar,4ar,7ar,7bs)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1h-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoateDTXSID60914396[(2S,2aR,4aR,7aR,7bS)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate3-Formyl-2a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
データベース識別子
- CAS
96684-80-9- PubChem CID
- 126031
- DTXSID
DTXSID60914396
物性
構造計算による物性
- XLogP
- 5.5
- 極性表面積
- 93.1 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 5
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 795
関連反応
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