methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate

C32H23O8S2+ — CID 171830964

IUPACmethyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate
SMILESCOC(=O)COc1ccc2sc3ccc(-[s+]4c5ccccc5c(=O)c5cc(OCC(=O)OC)ccc54)cc3c(=O)c2c1
InChIInChI=1S/C32H23O8S2/c1-37-29(33)16-39-18-7-10-25-22(13-18)32(36)23-15-20(9-11-26(23)41-25)42-27-6-4-3-5-21(27)31(35)24-14-19(8-12-28(24)42)40-17-30(34)38-2/h3-15H,16-17H2,1-2H3/q+1
InChIKeyPJQSQQYQFGXGJR-UHFFFAOYSA-N
MW599.66 g/mol
LogP5.92
Rot. Bonds7

About methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate

methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate (PubChem CID 171830964) has the molecular formula C32H23O8S2+ and a molecular weight of 599.66 g/mol. Its IUPAC name is methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate
PubChem CID171830964
Molecular FormulaC32H23O8S2+
Molecular Weight599.66 g/mol
Exact Mass599.08
IUPAC Namemethyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate
SMILESCOC(=O)COc1ccc2sc3ccc(-[s+]4c5ccccc5c(=O)c5cc(OCC(=O)OC)ccc54)cc3c(=O)c2c1
InChIInChI=1S/C32H23O8S2/c1-37-29(33)16-39-18-7-10-25-22(13-18)32(36)23-15-20(9-11-26(23)41-25)42-27-6-4-3-5-21(27)31(35)24-14-19(8-12-28(24)42)40-17-30(34)38-2/h3-15H,16-17H2,1-2H3/q+1
InChIKeyPJQSQQYQFGXGJR-UHFFFAOYSA-N
XLogP5.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate with MolForge

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Related Compounds

3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
2-ethoxythioxanthen-9-one
CID 14150410
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
2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 123638637
[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
N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152
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-hydroxypropoxy)thioxanthen-9-one
CID 143903572
(9-oxothioxanthen-2-yl) 2-bromoacetate
CID 118069117
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate?
The IUPAC name of methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate (CID 171830964) is methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate.
What is the SMILES notation for methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate?
The canonical SMILES for methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate is COC(=O)COc1ccc2sc3ccc(-[s+]4c5ccccc5c(=O)c5cc(OCC(=O)OC)ccc54)cc3c(=O)c2c1.
What is the InChIKey of methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate?
The InChIKey is PJQSQQYQFGXGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23O8S2/c1-37-29(33)16-39-18-7-10-25-22(13-18)32(36)23-15-20(9-11-26(23)41-25)42-27-6-4-3-5-21(27)31(35)24-14-19(8-12-28(24)42)40-17-30(34)38-2/h3-15H,16-17H2,1-2H3/q+1.
What are the key properties of methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate?
methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate has a molecular weight of 599.66 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate is sourced from PubChem (CID 171830964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).