bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium

C149H188F6O27S2+2 — CID 157443758

IUPACbis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-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(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.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(OC(COC(=O)C45CC6CC(CC(C6)C4)C5)C(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H48F2O10.2C39H52F2O8.C18H15S.C14H21OS/c1-35(40,41)32(44)51-38-10-21-6-26(15-38)39(27(7-21)16-38)49-28(17-47-33(45)36-8-19-2-22(11-36)30(42)23(3-19)12-36)29(50-39)18-48-34(46)37-9-20-4-24(13-37)31(43)25(5-20)14-37;2*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/h19-29H,2-18H2,1H3;2*21-31H,2-20H2,1H3;1-15H;4-7H,8-11H2,1-3H3/q;;;2*+1
InChIKeyBRZBYNAWWUKVRX-UHFFFAOYSA-N
MW2589.24 g/mol
LogP26.42
Rot. Bonds28

About bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium

bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium (PubChem CID 157443758) has the molecular formula C149H188F6O27S2+2 and a molecular weight of 2589.24 g/mol. Its IUPAC name is bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Namebis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium
PubChem CID157443758
Molecular FormulaC149H188F6O27S2+2
Molecular Weight2589.24 g/mol
Exact Mass2587.27
IUPAC Namebis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-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(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.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(OC(COC(=O)C45CC6CC(CC(C6)C4)C5)C(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H48F2O10.2C39H52F2O8.C18H15S.C14H21OS/c1-35(40,41)32(44)51-38-10-21-6-26(15-38)39(27(7-21)16-38)49-28(17-47-33(45)36-8-19-2-22(11-36)30(42)23(3-19)12-36)29(50-39)18-48-34(46)37-9-20-4-24(13-37)31(43)25(5-20)14-37;2*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/h19-29H,2-18H2,1H3;2*21-31H,2-20H2,1H3;1-15H;4-7H,8-11H2,1-3H3/q;;;2*+1
InChIKeyBRZBYNAWWUKVRX-UHFFFAOYSA-N
XLogP26.42
TPSA335.45 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002589.24
LogP ≤ 526.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium?
The IUPAC name of bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium (CID 157443758) is bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium.
What is the SMILES notation for bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium?
The canonical SMILES for bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-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(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.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(OC(COC(=O)C45CC6CC(CC(C6)C4)C5)C(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium?
The InChIKey is BRZBYNAWWUKVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F2O10.2C39H52F2O8.C18H15S.C14H21OS/c1-35(40,41)32(44)51-38-10-21-6-26(15-38)39(27(7-21)16-38)49-28(17-47-33(45)36-8-19-2-22(11-36)30(42)23(3-19)12-36)29(50-39)18-48-34(46)37-9-20-4-24(13-37)31(43)25(5-20)14-37;2*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/h19-29H,2-18H2,1H3;2*21-31H,2-20H2,1H3;1-15H;4-7H,8-11H2,1-3H3/q;;;2*+1.
What are the key properties of bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium?
bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 2589.24 g/mol, XLogP of 26.42, 28 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis([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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 157443758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).