bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)

C216H265F18O29S5+5 — CID 157332652

IUPACbis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(OCC(=O)C45CC6CC(CC(C6)C4)C5)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(OCC(=O)C45CC6CC(CC(C6)C4)C5)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C40H54F2O8.C22H23S.2C18H22F6O4.2C18H15S.C14H18F2O3.2C14H21OS/c2*1-35(41,42)33(44)50-38-16-29-8-30(17-38)40(31(9-29)18-38)48-21-39(22-49-40,20-46-34(45)37-13-26-5-27(14-37)7-28(6-26)15-37)47-19-32(43)36-10-23-2-24(11-36)4-25(3-23)12-36;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-14(19,20)7-26-13(25)15-4-10-2-11(5-15)18(12(3-10)6-15)27-8-16(21,22)17(23,24)9-28-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*23-31H,2-22H2,1H3;4-17H,1-3H3;2*10-12H,2-9H2,1H3;2*1-15H;8-10H,2-7H2,1H3;2*4-7H,8-11H2,1-3H3/q;;+1;;;2*+1;;2*+1
InChIKeyBFLWWFGVTSWJQA-UHFFFAOYSA-N
MW3827.77 g/mol
LogP45.87
Rot. Bonds38

About bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)

bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium) (PubChem CID 157332652) has the molecular formula C216H265F18O29S5+5 and a molecular weight of 3827.77 g/mol. Its IUPAC name is bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium).

Molecular Properties

Compound Namebis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)
PubChem CID157332652
Molecular FormulaC216H265F18O29S5+5
Molecular Weight3827.77 g/mol
Exact Mass3824.76
IUPAC Namebis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(OCC(=O)C45CC6CC(CC(C6)C4)C5)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(OCC(=O)C45CC6CC(CC(C6)C4)C5)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C40H54F2O8.C22H23S.2C18H22F6O4.2C18H15S.C14H18F2O3.2C14H21OS/c2*1-35(41,42)33(44)50-38-16-29-8-30(17-38)40(31(9-29)18-38)48-21-39(22-49-40,20-46-34(45)37-13-26-5-27(14-37)7-28(6-26)15-37)47-19-32(43)36-10-23-2-24(11-36)4-25(3-23)12-36;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-14(19,20)7-26-13(25)15-4-10-2-11(5-15)18(12(3-10)6-15)27-8-16(21,22)17(23,24)9-28-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*23-31H,2-22H2,1H3;4-17H,1-3H3;2*10-12H,2-9H2,1H3;2*1-15H;8-10H,2-7H2,1H3;2*4-7H,8-11H2,1-3H3/q;;+1;;;2*+1;;2*+1
InChIKeyBFLWWFGVTSWJQA-UHFFFAOYSA-N
XLogP45.87
TPSA346.07 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds38
Heavy Atoms268
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003827.77
LogP ≤ 545.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)?
The IUPAC name of bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium) (CID 157332652) is bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium).
What is the SMILES notation for bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)?
The canonical SMILES for bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(OCC(=O)C45CC6CC(CC(C6)C4)C5)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(OCC(=O)C45CC6CC(CC(C6)C4)C5)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)?
The InChIKey is BFLWWFGVTSWJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H54F2O8.C22H23S.2C18H22F6O4.2C18H15S.C14H18F2O3.2C14H21OS/c2*1-35(41,42)33(44)50-38-16-29-8-30(17-38)40(31(9-29)18-38)48-21-39(22-49-40,20-46-34(45)37-13-26-5-27(14-37)7-28(6-26)15-37)47-19-32(43)36-10-23-2-24(11-36)4-25(3-23)12-36;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-14(19,20)7-26-13(25)15-4-10-2-11(5-15)18(12(3-10)6-15)27-8-16(21,22)17(23,24)9-28-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*23-31H,2-22H2,1H3;4-17H,1-3H3;2*10-12H,2-9H2,1H3;2*1-15H;8-10H,2-7H2,1H3;2*4-7H,8-11H2,1-3H3/q;;+1;;;2*+1;;2*+1.
What are the key properties of bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)?
bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium) has a molecular weight of 3827.77 g/mol, XLogP of 45.87, 38 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis([5-[2-(1-adamantyl)-2-oxoethoxy]-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);(4-tert-butylphenyl)-diphenylsulfanium;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium) is sourced from PubChem (CID 157332652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).