2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate

C34H26O8S2 — CID 148664093

IUPAC2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
SMILESCC(OCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1)C(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C34H26O8S2/c1-20(27(35)18-41-21-10-12-30-25(16-21)33(37)23-6-2-4-8-28(23)43-30)39-14-15-40-32(36)19-42-22-11-13-31-26(17-22)34(38)24-7-3-5-9-29(24)44-31/h2-13,16-17,20H,14-15,18-19H2,1H3
InChIKeyNOJOIMRXWLGJHY-UHFFFAOYSA-N
MW626.71 g/mol
LogP6.12
Rot. Bonds11

About 2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate

2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate (PubChem CID 148664093) has the molecular formula C34H26O8S2 and a molecular weight of 626.71 g/mol. Its IUPAC name is 2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate.

Molecular Properties

Compound Name2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
PubChem CID148664093
Molecular FormulaC34H26O8S2
Molecular Weight626.71 g/mol
Exact Mass626.11
IUPAC Name2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
SMILESCC(OCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1)C(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C34H26O8S2/c1-20(27(35)18-41-21-10-12-30-25(16-21)33(37)23-6-2-4-8-28(23)43-30)39-14-15-40-32(36)19-42-22-11-13-31-26(17-22)34(38)24-7-3-5-9-29(24)44-31/h2-13,16-17,20H,14-15,18-19H2,1H3
InChIKeyNOJOIMRXWLGJHY-UHFFFAOYSA-N
XLogP6.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate with MolForge

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Related Compounds

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-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate
CID 167049907
CID 174036817
CID 174036817
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
2-ethoxythioxanthen-9-one
CID 14150410
3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308300
[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

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
The IUPAC name of 2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate (CID 148664093) is 2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate.
What is the SMILES notation for 2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
The canonical SMILES for 2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate is CC(OCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1)C(=O)COc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
The InChIKey is NOJOIMRXWLGJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O8S2/c1-20(27(35)18-41-21-10-12-30-25(16-21)33(37)23-6-2-4-8-28(23)43-30)39-14-15-40-32(36)19-42-22-11-13-31-26(17-22)34(38)24-7-3-5-9-29(24)44-31/h2-13,16-17,20H,14-15,18-19H2,1H3.
What are the key properties of 2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate has a molecular weight of 626.71 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate is sourced from PubChem (CID 148664093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).