4-Cyclopentene-1,3-diol, 1-acetate, (1R,3S)-rel-

HCID 9855498

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 60176-77-4
標準SMILES: CC(=O)O[C@@H]1C=C[C@H](O)C1
InChIKey: IJDYOKVVRXZCFD-NKWVEPMBSA-N
分子式: C7H10O3
平均分子量: 142.15 g/mol
単同位体質量: 142.06299418

概要

See also: rac-(1R,4S)-4-hydroxycyclopent-2-en-1-yl acetate (annotation moved to).

名称と識別子

優先名称: 4-Cyclopentene-1,3-diol, 1-acetate, (1R,3S)-rel-
IUPAC: [(1S,4R)-4-hydroxycyclopent-2-en-1-yl] acetate
英語名: (1R,4S)-CIS-4-ACETOXY-2-CYCLOPENTEN-1-OL
分子式: C7H10O3
分子量: 142.15

名称と別名

RefChem:5223504-Cyclopentene-1,3-diol, 1-acetate, (1R,3S)-rel-60176-77-4(1R,4S)-cis-4-Acetoxy-2-cyclopenten-1-ol[(1S,4R)-4-hydroxycyclopent-2-en-1-yl] acetateMFCD00210003(1R,4S)-4-acetoxy-2-cyclopenten-1-ol(1S,4R)-4-HYDROXYCYCLOPENT-2-EN-1-YL ACETATE[cis-4-Hydroxycyclopent-2-en-1-yl] acetatecis-4-Hydroxycyclopent-2-en-1-yl acetate60410-18-6(1R,3S)-(+)-cis-4-Cyclopentene-1,3-diol 1-acetate

名称をさらに表示

(1S,3R)-4-Cyclopentene-1,3-Diol 1-Acetate(1S,4R)-4-HYDROXYCYCLOPENT-2-ENYL ACETATE4-Cyclopentene-1,3-diol, 1-acetate4-Cyclopentene-1,3-diol,1-acetate, (1S,3R)-(1R,4S)-cis-4-Acetoxy-2-cyclopenten-1-ol >=98.0% (sum of enantiomers, GC)

(1S,4R)-cis-4-Hydroxy-2-cyclopentenyl acetateCIS-4-HYDROXYCYCLOPENT-2-ENYL ACETATESCHEMBL307800DTXSID10431801IJDYOKVVRXZCFD-NKWVEPMBSA-NAKOS006238828cis-3-acetoxy-5-hydroxycyclopent-1-enecis-4-Hydroxycyclopent-2-en-1-ylacetate

データベース識別子

CAS: 60176-77-4、60410-18-6
PubChem CID: 9855498
DTXSID: DTXSID10431801
Nikkaji: J774.684I

物性

構造計算による物性

XLogP: 0.1
極性表面積: 46.5 Å²
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: 2
重原子数: 10
形式電荷: 0
複雑度: 162

物理化学的性質

融点: 49 · 49-51 °C
沸点: 207.984 · 207.984±40.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.171 · 1.171±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
貯蔵温度: 2 °C · Store at +2°C to +8°C.
酸解離定数(Pka): 14.109 · 14.109±0.40(predicted)
InChI: 1S/C7H10O3/c1-5(8)10-7-3-2-6(9)4-7/h2-3,6-7,9H,4H2,1H3/t6-,7+/m0/s1
InChIKey: IJDYOKVVRXZCFD-NKWVEPMBSA-N
SMILES: CC(=O)O[C@H]1C[C@@H](O)C=C1

安全と法規制

安全データ

F: 10
wgk: 3
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用(1R,4S)-cis-4-Acetoxy-2-cyclopenten-1-ol can be used as a reactant in the total synthesis of Bartlett′s brefeldin intermediate, spinosyn A analogs, (+)-7-deaza-5′-noraristeromycin, (±) strychnine and the Wieland-Gumlich aldehyde.