Chem
J-GLOBAL ID：200907021622027825
Nikkaji number：J1.968.940I
(3S,4S)-1-(4-Methoxyphenyl)-3-isopropyl-4-(1,3-benzodioxole-5-ylmethyl)-5-hydroxy-1-pentyne-3-ol
(3S,4S)-1-(4-メトキシフェニル)-3-イソプロピル-4-(1,3-ベンゾジオキソール-5-イルメチル)-5-ヒドロキシ-1-ペンチン-3-オール
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Molecular formula： C23H26O5
Molecular formula furigana： C23-H26-O5
Molecular weight： 382.456
InChI：
InChI=1S/C23H26O5/c1-16(2)23(25,11-10-17-4-7-20(26-3)8-5-17)19(14-24)12-18-6-9-21-22(13-18)28-15-27-21/h4-9,13,16,19,24-25H,12,14-15H2,1-3H3/t19-,23-/m0/s1
InChI key：
CIMSBQWMJNHERJ-CVDCTZTESA-N
SMILES：
COc1ccc(cc1)C#C[C@](O)(C(C)C)[C@H](CO)Cc1ccc2OCOc2c1
Systematic name (3)：
- (3S,4S)-1-(4-メトキシフェニル)-3-イソプロピル-4-(1,3-ベンゾジオキソール-5-イルメチル)-5-ヒドロキシ-1-ペンチン-3-オール
- (2S,3S)-2-[(2H-1,3-ベンゾジオキソール-5-イル)メチル]-5-(4-メトキシフェニル)-3-(プロパン-2-イル)ペンタ-4-イン-1,3-ジオール
- (2S,3S)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)-3-(propan-2-yl)pent-4-yne-1,3-diol
- (3S,4S)-1-(4-Methoxyphenyl)-3-isopropyl-4-(1,3-benzodioxole-5-ylmethyl)-5-hydroxy-1-pentyne-3-ol
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