基本情報
- CAS
37209-50-0- 標準SMILES
CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1- InChIKey
YARAJYKHRCCDLG-XLNGHYISSA-N- 分子式
- C17H26O4
- 平均分子量
- 294.4 g/mol
- 単同位体質量
- 294.18310931
概要
Phytuberin is a sesquiterpenoid commonly found in potatoes. It has a role as a plant metabolite. It is a sesquiterpenoid, an organic heterotricyclic compound, a cyclic ether and an acetate ester.
名称と識別子
- 優先名称
- 3aH-Furo(3,2-c)isobenzofuran-8-methanol, 5,5a,6,7,8,9-hexahydro-alpha,alpha,3a,5a-tetramethyl-, 8-acetate, (3aR,5aS,8R,9aR)-
- IUPAC
- 2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl]propan-2-yl acetate
名称と別名
Phytuberin37209-50-0RR00OUQ5B6CHEBI:81962-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl]propan-2-yl acetate2-((3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo(2,3-i)(2)benzofuran-8-yl)propan-2-yl acetateRefChem:1741103AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-ALPHA,ALPHA,3A,5A-TETRAMETHYL-, 8-ACETATE, (3AR,5AS,8R,9AR)-(-)-Phytuberin2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-5,5a,6,7,8,9-hexahydro-3aH-furo[3,2-c][2]benzofuran-8-yl]propan-2-yl acetateAC1L9CQ2UNII-RR00OUQ5B6
名称をさらに表示
SCHEMBL5912276DTXSID10958386C09709Q271079142-(3a,5a-Dimethyl-5,5a,6,7,8,9-hexahydro-3aH-furo[3,2-c][2]benzofuran-8-yl)propan-2-yl acetate3AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-.ALPHA.,.ALPHA.,3A,5A-TETRAMETHYL-, 8-ACETATE, (3AR,5AS,8R,9AR)-7H-Furo(3,2-c)benzofuran-8-methanol, 3a,5,5a,6,8,9-hexahydro-alpha,alpha,3a,5a-tetramethyl-, acetate, (3aR,5aS,8S,9aR)-7H-Furo(3,2-c)benzofuran-8-methanol, 3a,5,5a,6,8,9-hexahydro-alpha,alpha,3a,5a-tetramethyl-, acetate, (3aR-(3aalpha,5abeta,8beta,9aR*))-
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 44.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 497
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