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

C202H252F12O32S4+4 — CID 157417037

IUPACbis([5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium)
SMILESCC(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(C4)C(=O)C(C6)C5)(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(COC(=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)(COC(=O)C45CC6CC(CC(C6)C4)C5)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/C40H50F2O10.2C40H54F2O8.C18H22F6O4.2C18H15S.2C14H21OS/c1-35(41,42)32(45)52-39-10-23-6-28(15-39)40(29(7-23)16-39)50-19-36(20-51-40,17-48-33(46)37-8-21-2-24(11-37)30(43)25(3-21)12-37)18-49-34(47)38-9-22-4-26(13-38)31(44)27(5-22)14-38;2*1-35(41,42)32(43)50-39-16-29-8-30(17-39)40(31(9-29)18-39)48-21-36(22-49-40,19-46-33(44)37-10-23-2-24(11-37)4-25(3-23)12-37)20-47-34(45)38-13-26-5-27(14-38)7-28(6-26)15-38;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;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h21-29H,2-20H2,1H3;2*23-31H,2-22H2,1H3;10-12H,2-9H2,1H3;2*1-15H;2*4-7H,8-11H2,1-3H3/q;;;;4*+1
InChIKeyBOYYHWCLSFEUPU-UHFFFAOYSA-N
MW3548.45 g/mol
LogP38.97
Rot. Bonds35

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

bis([5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium) (PubChem CID 157417037) has the molecular formula C202H252F12O32S4+4 and a molecular weight of 3548.45 g/mol. Its IUPAC name is bis([5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium).

Molecular Properties

Compound Namebis([5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium)
PubChem CID157417037
Molecular FormulaC202H252F12O32S4+4
Molecular Weight3548.45 g/mol
Exact Mass3545.68
IUPAC Namebis([5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium)
SMILESCC(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(C4)C(=O)C(C6)C5)(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(COC(=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)(COC(=O)C45CC6CC(CC(C6)C4)C5)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/C40H50F2O10.2C40H54F2O8.C18H22F6O4.2C18H15S.2C14H21OS/c1-35(41,42)32(45)52-39-10-23-6-28(15-39)40(29(7-23)16-39)50-19-36(20-51-40,17-48-33(46)37-8-21-2-24(11-37)30(43)25(3-21)12-37)18-49-34(47)38-9-22-4-26(13-38)31(44)27(5-22)14-38;2*1-35(41,42)32(43)50-39-16-29-8-30(17-39)40(31(9-29)18-39)48-21-36(22-49-40,19-46-33(44)37-10-23-2-24(11-37)4-25(3-23)12-37)20-47-34(45)38-13-26-5-27(14-38)7-28(6-26)15-38;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;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h21-29H,2-20H2,1H3;2*23-31H,2-22H2,1H3;10-12H,2-9H2,1H3;2*1-15H;2*4-7H,8-11H2,1-3H3/q;;;;4*+1
InChIKeyBOYYHWCLSFEUPU-UHFFFAOYSA-N
XLogP38.97
TPSA389.44 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003548.45
LogP ≤ 538.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze bis([5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;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-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium)?
The IUPAC name of bis([5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium) (CID 157417037) is bis([5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;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-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium)?
The canonical SMILES for bis([5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium) is 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(C4)C(=O)C(C6)C5)(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(COC(=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)(COC(=O)C45CC6CC(CC(C6)C4)C5)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-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium)?
The InChIKey is BOYYHWCLSFEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F2O10.2C40H54F2O8.C18H22F6O4.2C18H15S.2C14H21OS/c1-35(41,42)32(45)52-39-10-23-6-28(15-39)40(29(7-23)16-39)50-19-36(20-51-40,17-48-33(46)37-8-21-2-24(11-37)30(43)25(3-21)12-37)18-49-34(47)38-9-22-4-26(13-38)31(44)27(5-22)14-38;2*1-35(41,42)32(43)50-39-16-29-8-30(17-39)40(31(9-29)18-39)48-21-36(22-49-40,19-46-33(44)37-10-23-2-24(11-37)4-25(3-23)12-37)20-47-34(45)38-13-26-5-27(14-38)7-28(6-26)15-38;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;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h21-29H,2-20H2,1H3;2*23-31H,2-22H2,1H3;10-12H,2-9H2,1H3;2*1-15H;2*4-7H,8-11H2,1-3H3/q;;;;4*+1.
What are the key properties of bis([5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium)?
bis([5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium) has a molecular weight of 3548.45 g/mol, XLogP of 38.97, 35 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis([5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(triphenylsulfanium) is sourced from PubChem (CID 157417037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).