bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate

C137H158O24S — CID 165067187

About bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate

bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate (PubChem CID 165067187) has the molecular formula C137H158O24S and a molecular weight of 2220.81 g/mol. Its IUPAC name is bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate.

Molecular Properties

• Compound Name: bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate
• PubChem CID: 165067187
• Molecular Formula: C137H158O24S
• Molecular Weight: 2220.81 g/mol
• Exact Mass: 2219.09
• IUPAC Name: bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate
• SMILES: CC(C)(C)OC(=O)CCOCCO.CC(C)(C)OC(=O)CCOCCO.CC(C)(C)OC(=O)CCOCCOC(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.O.OCCO.OCCO.c1ccc(C(OCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C(OCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C40H34O2.C28H32O4.2C9H18O4.C7H8O3S.2C2H6O2.H2O/c2*1-7-19-33(20-8-1)39(34-21-9-2-10-22-34,35-23-11-3-12-24-35)41-31-32-42-40(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38;1-27(2,3)32-26(29)19-20-30-21-22-31-28(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;2*1-9(2,3)13-8(11)4-6-12-7-5-10;1-6-2-4-7(5-3-6)11(8,9)10;2*3-1-2-4;/h2*1-30H,31-32H2;4-18H,19-22H2,1-3H3;2*10H,4-7H2,1-3H3;2-5H,1H3,(H,8,9,10);2*3-4H,1-2H2;1H2
• InChIKey: PKQRVORKVSJGNI-UHFFFAOYSA-N
• XLogP: 23.56
• TPSA: 359.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.81
LogP ≤ 5	23.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate?

The IUPAC name of bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate (CID 165067187) is bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate.

What is the SMILES notation for bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate?

The canonical SMILES for bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate is CC(C)(C)OC(=O)CCOCCO.CC(C)(C)OC(=O)CCOCCO.CC(C)(C)OC(=O)CCOCCOC(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.O.OCCO.OCCO.c1ccc(C(OCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C(OCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate?

The InChIKey is PKQRVORKVSJGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H34O2.C28H32O4.2C9H18O4.C7H8O3S.2C2H6O2.H2O/c2*1-7-19-33(20-8-1)39(34-21-9-2-10-22-34,35-23-11-3-12-24-35)41-31-32-42-40(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38;1-27(2,3)32-26(29)19-20-30-21-22-31-28(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;2*1-9(2,3)13-8(11)4-6-12-7-5-10;1-6-2-4-7(5-3-6)11(8,9)10;2*3-1-2-4;/h2*1-30H,31-32H2;4-18H,19-22H2,1-3H3;2*10H,4-7H2,1-3H3;2-5H,1H3,(H,8,9,10);2*3-4H,1-2H2;1H2.

What are the key properties of bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate?

bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate has a molecular weight of 2220.81 g/mol, XLogP of 23.56, 45 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate is sourced from PubChem (CID 165067187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).