[3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate

C50H56F2O12S2 — CID 123153786

IUPAC[3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
SMILESCC(O)(CCOC(C)(C)CCOC(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12)CC(O)COC(C)(C)CCOC(C)(C)C(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C50H56F2O12S2/c1-47(2,20-23-59-40(55)29-61-36-19-17-34(52)42-44(57)32-13-9-11-15-38(32)66-46(36)42)62-25-22-50(7,58)26-30(53)27-64-48(3,4)21-24-63-49(5,6)39(54)28-60-35-18-16-33(51)41-43(56)31-12-8-10-14-37(31)65-45(35)41/h8-19,30,53,58H,20-29H2,1-7H3
InChIKeySVSDSSKQGSBKAZ-UHFFFAOYSA-N
MW951.12 g/mol
LogP9.05
Rot. Bonds23

About [3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate

[3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate (PubChem CID 123153786) has the molecular formula C50H56F2O12S2 and a molecular weight of 951.12 g/mol. Its IUPAC name is [3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate.

Molecular Properties

Compound Name[3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
PubChem CID123153786
Molecular FormulaC50H56F2O12S2
Molecular Weight951.12 g/mol
Exact Mass950.32
IUPAC Name[3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
SMILESCC(O)(CCOC(C)(C)CCOC(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12)CC(O)COC(C)(C)CCOC(C)(C)C(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C50H56F2O12S2/c1-47(2,20-23-59-40(55)29-61-36-19-17-34(52)42-44(57)32-13-9-11-15-38(32)66-46(36)42)62-25-22-50(7,58)26-30(53)27-64-48(3,4)21-24-63-49(5,6)39(54)28-60-35-18-16-33(51)41-43(56)31-12-8-10-14-37(31)65-45(35)41/h8-19,30,53,58H,20-29H2,1-7H3
InChIKeySVSDSSKQGSBKAZ-UHFFFAOYSA-N
XLogP9.05
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.12
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate with MolForge

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Related Compounds

4-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59660048
4-(2,3-Dihydroxy-propoxy)-1-fluoro-thioxanthen-9-one
CID 67285453
(1-fluoro-9-oxo-9H-thioxanthen-4-yloxy)-acetic acid
CID 67286258
4-[3-(1-Fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate
CID 67472850
acrylic acid 4-{3-[2-(1-fluoro-9-oxo-9H-thioxanthen-4-yloxy)-acetoxy]-2-hydroxy-propoxy}-butyl ester
CID 67472861
1-Fluoro-4-[2-[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one
CID 68021695
4-[4-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxybutoxy]butyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679423
3-[2-[2,2-Bis[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxymethyl]-3-[2-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]ethoxy]propoxy]ethoxy]propyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679424
2-[2-[2-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxy]ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679425
[3-[3-[3-[1-[2-[[3-(2,3-Dihydroxypropoxy)-2-[3-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-3-hydroxypropoxy]-2-hydroxypropoxy]propoxy]methyl]-2-[[3-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]-2-[3-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propoxy]methyl]butoxy]-3-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679426
[3-[4-[3-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butoxy]-2-hydroxypropyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679427
4-[2,2-Bis[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxymethyl]butoxy]butyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679428

Frequently Asked Questions

What is the IUPAC name of [3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate?
The IUPAC name of [3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate (CID 123153786) is [3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate.
What is the SMILES notation for [3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate?
The canonical SMILES for [3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate is CC(O)(CCOC(C)(C)CCOC(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12)CC(O)COC(C)(C)CCOC(C)(C)C(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12.
What is the InChIKey of [3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate?
The InChIKey is SVSDSSKQGSBKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F2O12S2/c1-47(2,20-23-59-40(55)29-61-36-19-17-34(52)42-44(57)32-13-9-11-15-38(32)66-46(36)42)62-25-22-50(7,58)26-30(53)27-64-48(3,4)21-24-63-49(5,6)39(54)28-60-35-18-16-33(51)41-43(56)31-12-8-10-14-37(31)65-45(35)41/h8-19,30,53,58H,20-29H2,1-7H3.
What are the key properties of [3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate?
[3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate has a molecular weight of 951.12 g/mol, XLogP of 9.05, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[4-[4-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-methyl-3-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3,5-dihydroxy-3-methylhexoxy]-3-methylbutyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate is sourced from PubChem (CID 123153786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).