2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate

C73H60O20S4 — CID 59601977

IUPAC2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
SMILESO=C(COc1ccc2sc3ccccc3c(=O)c2c1)OCCOCC(COCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1)(COCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1)COCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C73H60O20S4/c74-65(37-90-45-17-21-61-53(33-45)69(78)49-9-1-5-13-57(49)94-61)86-29-25-82-41-73(42-83-26-30-87-66(75)38-91-46-18-22-62-54(34-46)70(79)50-10-2-6-14-58(50)95-62,43-84-27-31-88-67(76)39-92-47-19-23-63-55(35-47)71(80)51-11-3-7-15-59(51)96-63)44-85-28-32-89-68(77)40-93-48-20-24-64-56(36-48)72(81)52-12-4-8-16-60(52)97-64/h1-24,33-36H,25-32,37-44H2
InChIKeyWRTZSIUQTNYIFS-UHFFFAOYSA-N
MW1385.53 g/mol
LogP11.44
Rot. Bonds32

About 2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate

2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate (PubChem CID 59601977) has the molecular formula C73H60O20S4 and a molecular weight of 1385.53 g/mol. Its IUPAC name is 2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate.

Molecular Properties

Compound Name2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
PubChem CID59601977
Molecular FormulaC73H60O20S4
Molecular Weight1385.53 g/mol
Exact Mass1384.26
IUPAC Name2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
SMILESO=C(COc1ccc2sc3ccccc3c(=O)c2c1)OCCOCC(COCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1)(COCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1)COCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C73H60O20S4/c74-65(37-90-45-17-21-61-53(33-45)69(78)49-9-1-5-13-57(49)94-61)86-29-25-82-41-73(42-83-26-30-87-66(75)38-91-46-18-22-62-54(34-46)70(79)50-10-2-6-14-58(50)95-62,43-84-27-31-88-67(76)39-92-47-19-23-63-55(35-47)71(80)51-11-3-7-15-59(51)96-63)44-85-28-32-89-68(77)40-93-48-20-24-64-56(36-48)72(81)52-12-4-8-16-60(52)97-64/h1-24,33-36H,25-32,37-44H2
InChIKeyWRTZSIUQTNYIFS-UHFFFAOYSA-N
XLogP11.44
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.53
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate with MolForge

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Related Compounds

[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxymethyl]-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 170383635
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 123638637
CID 174036817
CID 174036817
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 126487155
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308300
N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152
2-ethoxythioxanthen-9-one
CID 14150410

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
The IUPAC name of 2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate (CID 59601977) is 2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate.
What is the SMILES notation for 2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
The canonical SMILES for 2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate is O=C(COc1ccc2sc3ccccc3c(=O)c2c1)OCCOCC(COCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1)(COCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1)COCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
The InChIKey is WRTZSIUQTNYIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H60O20S4/c74-65(37-90-45-17-21-61-53(33-45)69(78)49-9-1-5-13-57(49)94-61)86-29-25-82-41-73(42-83-26-30-87-66(75)38-91-46-18-22-62-54(34-46)70(79)50-10-2-6-14-58(50)95-62,43-84-27-31-88-67(76)39-92-47-19-23-63-55(35-47)71(80)51-11-3-7-15-59(51)96-63)44-85-28-32-89-68(77)40-93-48-20-24-64-56(36-48)72(81)52-12-4-8-16-60(52)97-64/h1-24,33-36H,25-32,37-44H2.
What are the key properties of 2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate has a molecular weight of 1385.53 g/mol, XLogP of 11.44, 32 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate is sourced from PubChem (CID 59601977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).