Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzofuran-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzothiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[2-[(5-butylthiophen-2-yl)methylidene]butanoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-hex-5-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(4-hexyl-3-methylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[4-hydroxy-5-[2-methyl-3-[5-(3-methylbutyl)thiophen-2-yl]prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate（CAS番号：9027-96-7）

Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzofuran-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzothiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[2-[(5-butylthiophen-2-yl)methylidene]butanoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-hex-5-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(4-hexyl-3-methylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[4-hydroxy-5-[2-methyl-3-[5-(3-methylbutyl)thiophen-2-yl]prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate

基本情報

編集器で閲覧

CAS番号

9027-96-7

分子式

C197H238O43S6

分子量

3486 g/mol

EINECS

232-821-7

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ケトン類

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

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

溶解度

H2O: soluble1.0mg/mL, clear

SMILES

編集器で閲覧

CCCCCCC1=CSC(=C1C)C=C(C)C(=O)C2=C(C=C(OC2=O)C(C)CCC=CCC(=O)OC)O.CCCCC1=CC2=C(C=C1)OC(=C2)C=C(C)C(=O)C3=C(C=C(OC3=O)C(C)CCC=CCC(=O)OC)O.CCCCC1=CC2=C(C=C1)SC(=C2)C=C(C)C(=O)C3=C(C=C(OC3=O)C(C)CCC=CCC(=O)OC)O.CCCCC1=CC=C(S1)C=C(CC)C(=O)C2=C(C=C(OC2=O)C(C)CCC=CCC(=O)OC)O.CC(C)CCC1=CC=C(S1)C=C(C)C(=O)C2=C(C=C(OC2=O)C(C)CCC=CCC(=O)OC)O.CC(CCC=CCC(=O)OC)C1=CC(=C(C(=O)O1)C(=O)C(=CC2=CC=C(S2)CCCCC=C)C)O.CC(CCC=CCC(=O)OC)C1=CC(=C(C(=O)O1)C(=O)C(=CC2=CC=C(S2)CCC=C)C)O

InChI

InChI=1S/C30H34O7.C30H34O6S.C29H38O6S.C28H34O6S.2C27H34O6S.C26H30O6S/c1-5-6-11-21-13-14-25-22(16-21)17-23(36-25)15-20(3)29(33)28-24(31)18-26(37-30(28)34)19(2)10-8-7-9-12-27(32)35-4;1-5-6-11-21-13-14-26-22(16-21)17-23(37-26)15-20(3)29(33)28-24(31)18-25(36-30(28)34)19(2)10-8-7-9-12-27(32)35-4;1-6-7-8-11-14-22-18-36-25(21(22)4)16-20(3)28(32)27-23(30)17-24(35-29(27)33)19(2)13-10-9-12-15-26(31)34-5;1-5-6-7-10-13-21-15-16-22(35-21)17-20(3)27(31)26-23(29)18-24(34-28(26)32)19(2)12-9-8-11-14-25(30)33-4;1-17(2)11-12-20-13-14-21(34-20)15-19(4)26(30)25-22(28)16-23(33-27(25)31)18(3)9-7-6-8-10-24(29)32-5;1-5-7-12-20-14-15-21(34-20)16-19(6-2)26(30)25-22(28)17-23(33-27(25)31)18(3)11-9-8-10-13-24(29)32-4;1-5-6-11-19-13-14-20(33-19)15-18(3)25(29)24-21(27)16-22(32-26(24)30)17(2)10-8-7-9-12-23(28)31-4/h2*7,9,13-19,31H,5-6,8,10-12H2,1-4H3;9,12,16-19,30H,6-8,10-11,13-15H2,1-5H3;5,8,11,15-19,29H,1,6-7,9-10,12-14H2,2-4H3;6,8,13-18,28H,7,9-12H2,1-5H3;8,10,14-18,28H,5-7,9,11-13H2,1-4H3;5,7,9,13-17,27H,1,6,8,10-12H2,2-4H3

InChIKey

IVFDLMWXZRCQEQ-UHFFFAOYSA-N

LogP

46.16571999999981

トポロジカル極性表面積

669.8100000000003 Å²

水素結合ドナー/アクセプター

7 / 43

複雑度

6390

安全情報

安全情報を表示

毒性

A fine powder used in riot control because of its property of inducing acute irritation to the eyes, to any skin abrasion and to the tissues of the respiratory passages, causing coughing and nausea.