2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate

C50H66O18S — CID 123883529

About 2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate

2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate (PubChem CID 123883529) has the molecular formula C50H66O18S and a molecular weight of 987.13 g/mol. Its IUPAC name is 2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate
• PubChem CID: 123883529
• Molecular Formula: C50H66O18S
• Molecular Weight: 987.13 g/mol
• Exact Mass: 986.40
• IUPAC Name: 2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOCCOC(C)OCC(COC(C)OCCOCCOC(=O)C=C)(COC(C)OCCOCCOC(=O)C=C)CC1CC1C(=O)COc1ccc2sc3ccccc3c(=O)c2c1
• InChI: InChI=1S/C50H66O18S/c1-7-46(52)62-25-19-56-16-22-59-35(4)66-32-50(33-67-36(5)60-23-17-57-20-26-63-47(53)8-2,34-68-37(6)61-24-18-58-21-27-64-48(54)9-3)30-38-28-41(38)43(51)31-65-39-14-15-45-42(29-39)49(55)40-12-10-11-13-44(40)69-45/h7-15,29,35-38,41H,1-3,16-28,30-34H2,4-6H3
• InChIKey: FJWHLPBPELNNSH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 205.34 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.13
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate?

The IUPAC name of 2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate (CID 123883529) is 2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOCCOC(C)OCC(COC(C)OCCOCCOC(=O)C=C)(COC(C)OCCOCCOC(=O)C=C)CC1CC1C(=O)COc1ccc2sc3ccccc3c(=O)c2c1.

What is the InChIKey of 2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate?

The InChIKey is FJWHLPBPELNNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66O18S/c1-7-46(52)62-25-19-56-16-22-59-35(4)66-32-50(33-67-36(5)60-23-17-57-20-26-63-47(53)8-2,34-68-37(6)61-24-18-58-21-27-64-48(54)9-3)30-38-28-41(38)43(51)31-65-39-14-15-45-42(29-39)49(55)40-12-10-11-13-44(40)69-45/h7-15,29,35-38,41H,1-3,16-28,30-34H2,4-6H3.

What are the key properties of 2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate?

2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate has a molecular weight of 987.13 g/mol, XLogP of 5.75, 39 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 123883529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).