(3aR,4R,5R,6aS)-4-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate（CAS番号：54713-44-9）

(3aR,4R,5R,6aS)-4-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate

基本情報

編集器で閲覧

CAS番号

54713-44-9

分子式

C31H29ClO5

分子量

518.99 g/mol

化学分類

基礎化学原料有機化学品カルボン酸類

基礎化学原料有機化学品エステル類

基礎化学原料有機化学品エーテル類

基礎化学原料有機化学品複素環化合物

医薬化学品医薬中間体複素環中間体

精密化学品染料および顔料有機染料

精密化学品界面活性剤アニオン性界面活性剤

農業化学品農薬除草剤

実験室化学品研究用化学品生化学試薬

基本的な物理特性

沸点

726.3±60.0 °C(Predicted)

密度

1.35±0.1 g/cm3(Predicted)

引火点

393.1±32.9 °C

溶解度

Insuluble (6.2E-5 g/L) (25 ºC),

蒸気圧

0.0±2.5 mmHg at 25°C

SMILES

編集器で閲覧

O=C(C1=CC=C(C2=CC=CC=C2)C=C1)O[C@H](C3)[C@H](/C=C/[C@@H](O)COC4=CC=CC(Cl)=C4)[C@](C5)([H])[C@@]3([H])OC5=O

InChI

InChI=1S/C30H27ClO6/c31-22-7-4-8-24(15-22)35-18-23(32)13-14-25-26-16-29(33)36-28(26)17-27(25)37-30(34)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,23,25-28,32H,16-18H2/b14-13+/t23-,25-,26-,27-,28+/m1/s1

InChIKey

DNWCHCXQZFJKPS-QYNIEUIISA-N

LogP

5.480100000000005

pKa

13.32±0.20(Predicted)

トポロジカル極性表面積

82.06 Å²

水素結合ドナー/アクセプター

1 / 6

同義語と引用データ

英語

[1,1'-Biphenyl]-4-carboxylic acid, 4-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-2-oxo-2H-cyclop enta[b]furan-5-yl ester, [3aR-[3aa,4a(1E,3R*),5b,6aa]]
[3aR-[3aalpha,4alpha(1E,3R*),5beta,6aalpha]]-[1,1'-Biphenyl]-4-carboxylic acid 4-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-2-oxo-2H-cyclopenta[b]furan-5-yl ester
[1,1'-Biphenyl]-4-carboxylic acid, 4-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-2-oxo-2H-cyclopenta[b]furan-5-yl ester, [3aR-[3a,4(1E,3R*),5,6a]]-
[3aR-[3a,4(1E,3R*),5,6a]]-[1,1'-Biphenyl]-4-carboxylicacid,4-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-2-oxo-2H-cyclopenta[b]furan-5-yl ester
[1,1'-Biphenyl]-4-carboxylicacid,4-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-2-oxo-2H-cyclopenta[b]furan-5-ylester,[3aR-[3α,4α(1E,3R*),5,6aα]]- (9CI)
[3aR-[3a,4(1E,3R*),5,6a]]- [1,1'-Biphenyl]-4-carboxylic acid,4-[4-(3-chlorophenoxy)-3-hydroxy-1-bute
(3aR-(3aα,4α(1E,3R*),5β,6aα))-(1,1'-biphenyl)-4-carboxylic acid 4-(4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)hexahydro-2-oxo-2H-cyclopenta(b)furan-5-yl ester(N-4)
[1,1'-Biphenyl]-4-carboxylic acid, 4-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-2-oxo-2H-cyclopenta[b]furan-5-yl ester, [3aR-[3aα,4α(1E,3R*),5β,6aα]]- (9CI)
[1,1'-Biphenyl]-4-carboxylic acid, 4-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-2-oxo-2H-cyclop enta[b]furan-5-yl ester, [3aR-[3aa,4a(1E,3R*),5b,6aa]]-
[1,1′-BIPHENYL]-4-CARBOXYLIC ACID, 4-[4-(3-CHLOROPHENOXY)-3-HYDROXY-1-BUTENYL]HEXAHYDRO-2-OXO-2H-CYCLOPENTA[B]FURAN-5-Y...
[1,1'-Biphenyl]-4-carboxylic acid, 4-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-2-oxo-2H-cyclop enta[b]furan-5-yl est
[3Ar-[3Aalpha,4Alpha(1E,3R),5Beta,6Aalpha]]-[1,1'-Biphenyl]-4-Carboxylic Acid 4-[4-(3-Chlorophenoxy)-3-Hydroxy-1-Butenyl]Hexahydro-2-Oxo-2H-Cyclopenta[B]Furan-5-Yl Ester
(3aR,4R,5R,6aS)-4-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-2-oxohexahydro-2H-cyclopentabfuran-5-yl 1,1'-biphenyl-4-carboxylate