基本情報
- CAS
1235-77-4- 標準SMILES
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCc1ccoc1- InChIKey
ZQHJXKYYELWEOK-LCLWPZTBSA-N- 分子式
- C20H28O3
- 平均分子量
- 316.4 g/mol
- 単同位体質量
- 316.20384475
概要
Daniellic acid has been reported in Pamburus missionis, Critonia hebebotrya, and other organisms with data available.
名称と識別子
- 優先名称
- Daniellic acid
- IUPAC
- (1R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
名称と別名
Daniellic acid1235-77-4EINECS 214-975-7(1R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid(1R,4aS,5R,8aS)-5-(2-(furan-3-yl)ethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acidRefChem:130864CHEMBL4281938Illurinic acid[1R-(1alpha,4aalpha,5alpha,8abeta)]-5-[2-(3-furyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-1-naphthoic acid(1R-(1alpha,4aalpha,5alpha,8abeta))-5-(2-(3-Furyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthoic acidBDBM50466106FD137570
名称をさらに表示
(1R,4aS,5R,8aS)-5-[2-(3-furyl)ethyl]-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid
データベース識別子
- CAS
1235-77-4- PubChem CID
- 6955052
- ChEMBL
CHEMBL4281938- EC Number
- 214-975-7
- Nikkaji
- J13.780D
物性
構造計算による物性
- XLogP
- 4.9
- 極性表面積
- 50.4 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 4
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 485
関連反応
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