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

C111H138F4O19S2+2 — CID 157452580

IUPAC[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(CC(C6)C4)C5)C(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H50F2O10.C39H52F2O8.C18H15S.C14H21OS/c1-36(41,42)33(45)52-39-10-22-6-28(15-39)40(29(7-22)16-39)50-18-27(17-48-34(46)37-8-20-2-23(11-37)31(43)24(3-20)12-37)30(51-40)19-49-35(47)38-9-21-4-25(13-38)32(44)26(5-21)14-38;1-35(40,41)32(42)49-38-16-27-8-28(17-38)39(29(9-27)18-38)47-30(19-45-33(43)36-10-21-2-22(11-36)4-23(3-21)12-36)31(48-39)20-46-34(44)37-13-24-5-25(14-37)7-26(6-24)15-37;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h20-30H,2-19H2,1H3;21-31H,2-20H2,1H3;1-15H;4-7H,8-11H2,1-3H3/q;;2*+1
InChIKeyBSYXRAZTIDHHMH-UHFFFAOYSA-N
MW1916.43 g/mol
LogP19.91
Rot. Bonds20

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

[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium (PubChem CID 157452580) has the molecular formula C111H138F4O19S2+2 and a molecular weight of 1916.43 g/mol. Its IUPAC name is [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium
PubChem CID157452580
Molecular FormulaC111H138F4O19S2+2
Molecular Weight1916.43 g/mol
Exact Mass1914.92
IUPAC Name[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(CC(C6)C4)C5)C(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H50F2O10.C39H52F2O8.C18H15S.C14H21OS/c1-36(41,42)33(45)52-39-10-22-6-28(15-39)40(29(7-22)16-39)50-18-27(17-48-34(46)37-8-20-2-23(11-37)31(43)24(3-20)12-37)30(51-40)19-49-35(47)38-9-21-4-25(13-38)32(44)26(5-21)14-38;1-35(40,41)32(42)49-38-16-27-8-28(17-38)39(29(9-27)18-38)47-30(19-45-33(43)36-10-21-2-22(11-36)4-23(3-21)12-36)31(48-39)20-46-34(44)37-13-24-5-25(14-37)7-26(6-24)15-37;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h20-30H,2-19H2,1H3;21-31H,2-20H2,1H3;1-15H;4-7H,8-11H2,1-3H3/q;;2*+1
InChIKeyBSYXRAZTIDHHMH-UHFFFAOYSA-N
XLogP19.91
TPSA238.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001916.43
LogP ≤ 519.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium?
The IUPAC name of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium (CID 157452580) is [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium.
What is the SMILES notation for [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium?
The canonical SMILES for [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(CC(C6)C4)C5)C(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium?
The InChIKey is BSYXRAZTIDHHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F2O10.C39H52F2O8.C18H15S.C14H21OS/c1-36(41,42)33(45)52-39-10-22-6-28(15-39)40(29(7-22)16-39)50-18-27(17-48-34(46)37-8-20-2-23(11-37)31(43)24(3-20)12-37)30(51-40)19-49-35(47)38-9-21-4-25(13-38)32(44)26(5-21)14-38;1-35(40,41)32(42)49-38-16-27-8-28(17-38)39(29(9-27)18-38)47-30(19-45-33(43)36-10-21-2-22(11-36)4-23(3-21)12-36)31(48-39)20-46-34(44)37-13-24-5-25(14-37)7-26(6-24)15-37;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h20-30H,2-19H2,1H3;21-31H,2-20H2,1H3;1-15H;4-7H,8-11H2,1-3H3/q;;2*+1.
What are the key properties of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium?
[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 1916.43 g/mol, XLogP of 19.91, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-4-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 157452580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).