[2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate

C38H34O8S2 — CID 167049907

IUPAC[2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate
SMILESCC(OCCCC(C)(C)OC(=O)COc1ccc2c(=O)c3ccccc3sc2c1)C(=O)COc1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C38H34O8S2/c1-23(30(39)21-44-24-13-15-28-33(19-24)47-31-11-6-4-9-26(31)36(28)41)43-18-8-17-38(2,3)46-35(40)22-45-25-14-16-29-34(20-25)48-32-12-7-5-10-27(32)37(29)42/h4-7,9-16,19-20,23H,8,17-18,21-22H2,1-3H3
InChIKeyVOQUZPXSNDWTBP-UHFFFAOYSA-N
MW682.82 g/mol
LogP7.68
Rot. Bonds13

About [2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate

[2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate (PubChem CID 167049907) has the molecular formula C38H34O8S2 and a molecular weight of 682.82 g/mol. Its IUPAC name is [2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate.

Molecular Properties

Compound Name[2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate
PubChem CID167049907
Molecular FormulaC38H34O8S2
Molecular Weight682.82 g/mol
Exact Mass682.17
IUPAC Name[2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate
SMILESCC(OCCCC(C)(C)OC(=O)COc1ccc2c(=O)c3ccccc3sc2c1)C(=O)COc1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C38H34O8S2/c1-23(30(39)21-44-24-13-15-28-33(19-24)47-31-11-6-4-9-26(31)36(28)41)43-18-8-17-38(2,3)46-35(40)22-45-25-14-16-29-34(20-25)48-32-12-7-5-10-27(32)37(29)42/h4-7,9-16,19-20,23H,8,17-18,21-22H2,1-3H3
InChIKeyVOQUZPXSNDWTBP-UHFFFAOYSA-N
XLogP7.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 57.68
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-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate with MolForge

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Related Compounds

2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308300
CID 174036817
CID 174036817
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
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
(9-oxothioxanthen-3-yl) acetate
CID 147267913
sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate
CID 87090572
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 123638637
5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
CID 177308292
[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-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate?
The IUPAC name of [2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate (CID 167049907) is [2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate.
What is the SMILES notation for [2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate?
The canonical SMILES for [2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate is CC(OCCCC(C)(C)OC(=O)COc1ccc2c(=O)c3ccccc3sc2c1)C(=O)COc1ccc2c(=O)c3ccccc3sc2c1.
What is the InChIKey of [2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate?
The InChIKey is VOQUZPXSNDWTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O8S2/c1-23(30(39)21-44-24-13-15-28-33(19-24)47-31-11-6-4-9-26(31)36(28)41)43-18-8-17-38(2,3)46-35(40)22-45-25-14-16-29-34(20-25)48-32-12-7-5-10-27(32)37(29)42/h4-7,9-16,19-20,23H,8,17-18,21-22H2,1-3H3.
What are the key properties of [2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate?
[2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate has a molecular weight of 682.82 g/mol, XLogP of 7.68, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate is sourced from PubChem (CID 167049907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).