bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride

C195H264Cl5O75S2- — CID 161385139

IUPACbis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)OC[C@@H](C)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)O[C@H](C)COC(=O)C=C)cc3)CC2)cc1.CS(=O)(=O)Cl.C[C@@H](O)COC1CCCCO1.C[C@H](CO)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)O[C@H](C)CO)cc3)CC2)cc1.C[C@H](COC1CCCCO1)OC(=O)CCC(=O)O.C[C@H](COC1CCCCO1)OC(=O)CCC(=O)OCCc1ccc(O)cc1.C[C@H](COC1CCCCO1)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)O[C@H](C)COC4CCCCO4)cc3)CC2)cc1.Cl.O=C(O)C1CCC(C(=O)O)CC1.O=C1CCC(=O)O1.O=S(Cl)Cl.OCCc1ccc(O)cc1.[CH3-]
InChIInChI=1S/C48H64O16.C44H52O16.C38H48O14.C20H28O7.C12H20O6.C8H12O4.C8H16O3.C8H10O2.C4H4O3.C3H3ClO.CH3ClO2S.CH3.Cl2OS.ClH/c1-33(31-59-45-7-3-5-27-57-45)61-43(51)23-21-41(49)55-29-25-35-9-17-39(18-10-35)63-47(53)37-13-15-38(16-14-37)48(54)64-40-19-11-36(12-20-40)26-30-56-42(50)22-24-44(52)62-34(2)32-60-46-8-4-6-28-58-46;1-5-37(45)55-27-29(3)57-41(49)21-19-39(47)53-25-23-31-7-15-35(16-8-31)59-43(51)33-11-13-34(14-12-33)44(52)60-36-17-9-32(10-18-36)24-26-54-40(48)20-22-42(50)58-30(4)28-56-38(46)6-2;1-25(23-39)49-35(43)17-15-33(41)47-21-19-27-3-11-31(12-4-27)51-37(45)29-7-9-30(10-8-29)38(46)52-32-13-5-28(6-14-32)20-22-48-34(42)16-18-36(44)50-26(2)24-40;1-15(14-26-20-4-2-3-12-25-20)27-19(23)10-9-18(22)24-13-11-16-5-7-17(21)8-6-16;1-9(18-11(15)6-5-10(13)14)8-17-12-4-2-3-7-16-12;9-7(10)5-1-2-6(4-3-5)8(11)12;1-7(9)6-11-8-4-2-3-5-10-8;9-6-5-7-1-3-8(10)4-2-7;5-3-1-2-4(6)7-3;1-2-3(4)5;1-5(2,3)4;;1-4(2)3;/h9-12,17-20,33-34,37-38,45-46H,3-8,13-16,21-32H2,1-2H3;5-10,15-18,29-30,33-34H,1-2,11-14,19-28H2,3-4H3;3-6,11-14,25-26,29-30,39-40H,7-10,15-24H2,1-2H3;5-8,15,20-21H,2-4,9-14H2,1H3;9,12H,2-8H2,1H3,(H,13,14);5-6H,1-4H2,(H,9,10)(H,11,12);7-9H,2-6H2,1H3;1-4,9-10H,5-6H2;1-2H2;2H,1H2;1H3;1H3;;1H/q;;;;;;;;;;;-1;;/t33-,34-,37?,38?,45?,46?;29-,30-,33?,34?;25-,26-,29?,30?;15-,20?;9-,12?;;7-,8?;;;;;;;/m11111.1......./s1
InChIKeyGICIGFVWAGZTNU-JFCIPSBESA-N
MW4049.58 g/mol
LogP25.07
Rot. Bonds93

About bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride

bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride (PubChem CID 161385139) has the molecular formula C195H264Cl5O75S2- and a molecular weight of 4049.58 g/mol. Its IUPAC name is bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride.

Molecular Properties

Compound Namebis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride
PubChem CID161385139
Molecular FormulaC195H264Cl5O75S2-
Molecular Weight4049.58 g/mol
Exact Mass4044.47
IUPAC Namebis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)OC[C@@H](C)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)O[C@H](C)COC(=O)C=C)cc3)CC2)cc1.CS(=O)(=O)Cl.C[C@@H](O)COC1CCCCO1.C[C@H](CO)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)O[C@H](C)CO)cc3)CC2)cc1.C[C@H](COC1CCCCO1)OC(=O)CCC(=O)O.C[C@H](COC1CCCCO1)OC(=O)CCC(=O)OCCc1ccc(O)cc1.C[C@H](COC1CCCCO1)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)O[C@H](C)COC4CCCCO4)cc3)CC2)cc1.Cl.O=C(O)C1CCC(C(=O)O)CC1.O=C1CCC(=O)O1.O=S(Cl)Cl.OCCc1ccc(O)cc1.[CH3-]
InChIInChI=1S/C48H64O16.C44H52O16.C38H48O14.C20H28O7.C12H20O6.C8H12O4.C8H16O3.C8H10O2.C4H4O3.C3H3ClO.CH3ClO2S.CH3.Cl2OS.ClH/c1-33(31-59-45-7-3-5-27-57-45)61-43(51)23-21-41(49)55-29-25-35-9-17-39(18-10-35)63-47(53)37-13-15-38(16-14-37)48(54)64-40-19-11-36(12-20-40)26-30-56-42(50)22-24-44(52)62-34(2)32-60-46-8-4-6-28-58-46;1-5-37(45)55-27-29(3)57-41(49)21-19-39(47)53-25-23-31-7-15-35(16-8-31)59-43(51)33-11-13-34(14-12-33)44(52)60-36-17-9-32(10-18-36)24-26-54-40(48)20-22-42(50)58-30(4)28-56-38(46)6-2;1-25(23-39)49-35(43)17-15-33(41)47-21-19-27-3-11-31(12-4-27)51-37(45)29-7-9-30(10-8-29)38(46)52-32-13-5-28(6-14-32)20-22-48-34(42)16-18-36(44)50-26(2)24-40;1-15(14-26-20-4-2-3-12-25-20)27-19(23)10-9-18(22)24-13-11-16-5-7-17(21)8-6-16;1-9(18-11(15)6-5-10(13)14)8-17-12-4-2-3-7-16-12;9-7(10)5-1-2-6(4-3-5)8(11)12;1-7(9)6-11-8-4-2-3-5-10-8;9-6-5-7-1-3-8(10)4-2-7;5-3-1-2-4(6)7-3;1-2-3(4)5;1-5(2,3)4;;1-4(2)3;/h9-12,17-20,33-34,37-38,45-46H,3-8,13-16,21-32H2,1-2H3;5-10,15-18,29-30,33-34H,1-2,11-14,19-28H2,3-4H3;3-6,11-14,25-26,29-30,39-40H,7-10,15-24H2,1-2H3;5-8,15,20-21H,2-4,9-14H2,1H3;9,12H,2-8H2,1H3,(H,13,14);5-6H,1-4H2,(H,9,10)(H,11,12);7-9H,2-6H2,1H3;1-4,9-10H,5-6H2;1-2H2;2H,1H2;1H3;1H3;;1H/q;;;;;;;;;;;-1;;/t33-,34-,37?,38?,45?,46?;29-,30-,33?,34?;25-,26-,29?,30?;15-,20?;9-,12?;;7-,8?;;;;;;;/m11111.1......./s1
InChIKeyGICIGFVWAGZTNU-JFCIPSBESA-N
XLogP25.07
TPSA1042.13 Ų
H-Bond Donors9
H-Bond Acceptors72
Rotatable Bonds93
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004049.58
LogP ≤ 525.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1072

Analyze bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride?
The IUPAC name of bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride (CID 161385139) is bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride.
What is the SMILES notation for bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride?
The canonical SMILES for bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride is C=CC(=O)Cl.C=CC(=O)OC[C@@H](C)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)O[C@H](C)COC(=O)C=C)cc3)CC2)cc1.CS(=O)(=O)Cl.C[C@@H](O)COC1CCCCO1.C[C@H](CO)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)O[C@H](C)CO)cc3)CC2)cc1.C[C@H](COC1CCCCO1)OC(=O)CCC(=O)O.C[C@H](COC1CCCCO1)OC(=O)CCC(=O)OCCc1ccc(O)cc1.C[C@H](COC1CCCCO1)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)O[C@H](C)COC4CCCCO4)cc3)CC2)cc1.Cl.O=C(O)C1CCC(C(=O)O)CC1.O=C1CCC(=O)O1.O=S(Cl)Cl.OCCc1ccc(O)cc1.[CH3-].
What is the InChIKey of bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride?
The InChIKey is GICIGFVWAGZTNU-JFCIPSBESA-N. The full InChI is InChI=1S/C48H64O16.C44H52O16.C38H48O14.C20H28O7.C12H20O6.C8H12O4.C8H16O3.C8H10O2.C4H4O3.C3H3ClO.CH3ClO2S.CH3.Cl2OS.ClH/c1-33(31-59-45-7-3-5-27-57-45)61-43(51)23-21-41(49)55-29-25-35-9-17-39(18-10-35)63-47(53)37-13-15-38(16-14-37)48(54)64-40-19-11-36(12-20-40)26-30-56-42(50)22-24-44(52)62-34(2)32-60-46-8-4-6-28-58-46;1-5-37(45)55-27-29(3)57-41(49)21-19-39(47)53-25-23-31-7-15-35(16-8-31)59-43(51)33-11-13-34(14-12-33)44(52)60-36-17-9-32(10-18-36)24-26-54-40(48)20-22-42(50)58-30(4)28-56-38(46)6-2;1-25(23-39)49-35(43)17-15-33(41)47-21-19-27-3-11-31(12-4-27)51-37(45)29-7-9-30(10-8-29)38(46)52-32-13-5-28(6-14-32)20-22-48-34(42)16-18-36(44)50-26(2)24-40;1-15(14-26-20-4-2-3-12-25-20)27-19(23)10-9-18(22)24-13-11-16-5-7-17(21)8-6-16;1-9(18-11(15)6-5-10(13)14)8-17-12-4-2-3-7-16-12;9-7(10)5-1-2-6(4-3-5)8(11)12;1-7(9)6-11-8-4-2-3-5-10-8;9-6-5-7-1-3-8(10)4-2-7;5-3-1-2-4(6)7-3;1-2-3(4)5;1-5(2,3)4;;1-4(2)3;/h9-12,17-20,33-34,37-38,45-46H,3-8,13-16,21-32H2,1-2H3;5-10,15-18,29-30,33-34H,1-2,11-14,19-28H2,3-4H3;3-6,11-14,25-26,29-30,39-40H,7-10,15-24H2,1-2H3;5-8,15,20-21H,2-4,9-14H2,1H3;9,12H,2-8H2,1H3,(H,13,14);5-6H,1-4H2,(H,9,10)(H,11,12);7-9H,2-6H2,1H3;1-4,9-10H,5-6H2;1-2H2;2H,1H2;1H3;1H3;;1H/q;;;;;;;;;;;-1;;/t33-,34-,37?,38?,45?,46?;29-,30-,33?,34?;25-,26-,29?,30?;15-,20?;9-,12?;;7-,8?;;;;;;;/m11111.1......./s1.
What are the key properties of bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride?
bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride has a molecular weight of 4049.58 g/mol, XLogP of 25.07, 93 rotatable bonds, 9 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-[4-[(2R)-1-hydroxypropan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[2-[4-oxo-4-[(2R)-1-prop-2-enoyloxypropan-2-yl]oxybutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;carbanide;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-[(2R)-1-(oxan-2-yloxy)propan-2-yl] butanedioate;methanesulfonyl chloride;(2R)-1-(oxan-2-yloxy)propan-2-ol;4-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid;oxolane-2,5-dione;prop-2-enoyl chloride;thionyl dichloride;hydrochloride is sourced from PubChem (CID 161385139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).