Acorone
基本情報
- CAS
10121-28-5- 標準SMILES
CC(C)[C@H]1C(=O)C[C@H](C)[C@@]12CC[C@@H](C)C(=O)C2- InChIKey
AGUISGUERLMHFF-PKIAMQTDSA-N- 分子式
- C15H24O2
- 平均分子量
- 236.35 g/mol
- 単同位体質量
- 236.17763
概要
acorone has been reported in Acorus calamus with data available.
名称と識別子
- 優先名称
- Acorone
- IUPAC
- (1S,4R,5S,8R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione
名称と別名
Acorone10121-28-5D9L24VH6YT(1S,4R,5S,8R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione4,8-Dimethyl-1-(1-methylethyl)spiro(4.5)decane-2,7-dione (1R-(1alpha,4beta,5alpha,8R*))-Spiro(4.5)decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-, (1R-(1alpha,4beta,5alpha,8R*))-(1R,4S,5S,8R)-4,8-DIMETHYL-1-(1-METHYLETHYL)SPIRO(4.5)DECANE-2,7-DIONE(1R,4S,5S,8R)-4,8-Dimethyl-1-(1-methylethyl)spiro[4.5]decane-2,7-dione(1S,4R,5S,8R)-1,8-DIMETHYL-4-PROPAN-2-YLSPIRO(4.5)DECANE-3,9-DIONESPIRO(4.5)DECANE-2,7-DIONE, 4,8-DIMETHYL-1-(1-METHYLETHYL)-, (1R,4S,5S,8R)-Spiro[4.5]decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-, (1R,4S,5S,8R)-SPIRO(4.5)DECANE-2,7-DIONE, 4,8-DIMETHYL-1-(1-METHYLETHYL)-, (1R-(1alpha,4beta,5beta(R*)))-
名称をさらに表示
Spiro[4.5]decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-, [1R-[1alpha,4beta,5beta(R*)]]-RefChem:26368UNII-D9L24VH6YTIsoacoroneAcoronSCHEMBL30075984AGUISGUERLMHFF-PKIAMQTDSA-NQ67879591
データベース識別子
- CAS
10121-28-5- PubChem CID
- 5316254
- UNII
- D9L24VH6YT
- Nikkaji
- J16.647B
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 34.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 345
実験および物理化学的性質
SpringerMaterials PropertiesCrystal structure
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