tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide

C75H90F4IN4O14S2+ — CID 159186462

IUPACtert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide
SMILESCC(C)(C)OC(=O)CC1CC(CO)OC(C)(C)O1.CC(C)(C)OC(=O)CC1CC(COC(=O)C(C)(F)F)OC(C)(C)O1.CC(F)(F)C(=O)O.O=C(n1ccnc1)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C16H26F2O6.C13H24O5.C7H6N4O.C3H4F2O2.HI/c2*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)24-12(19)8-10-7-11(23-15(4,5)22-10)9-21-13(20)16(6,17)18;1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2*1-15H;10-11H,7-9H2,1-6H3;9-10,14H,6-8H2,1-5H3;1-6H;1H3,(H,6,7);1H/q2*+1;;;;;/p-1
InChIKeyVEBWRZOZRHVOLI-UHFFFAOYSA-M
MW1538.59 g/mol
LogP12.34
Rot. Bonds15

About tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide

tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide (PubChem CID 159186462) has the molecular formula C75H90F4IN4O14S2+ and a molecular weight of 1538.59 g/mol. Its IUPAC name is tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide.

Molecular Properties

Compound Nametert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide
PubChem CID159186462
Molecular FormulaC75H90F4IN4O14S2+
Molecular Weight1538.59 g/mol
Exact Mass1537.49
IUPAC Nametert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide
SMILESCC(C)(C)OC(=O)CC1CC(CO)OC(C)(C)O1.CC(C)(C)OC(=O)CC1CC(COC(=O)C(C)(F)F)OC(C)(C)O1.CC(F)(F)C(=O)O.O=C(n1ccnc1)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C16H26F2O6.C13H24O5.C7H6N4O.C3H4F2O2.HI/c2*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)24-12(19)8-10-7-11(23-15(4,5)22-10)9-21-13(20)16(6,17)18;1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2*1-15H;10-11H,7-9H2,1-6H3;9-10,14H,6-8H2,1-5H3;1-6H;1H3,(H,6,7);1H/q2*+1;;;;;/p-1
InChIKeyVEBWRZOZRHVOLI-UHFFFAOYSA-M
XLogP12.34
TPSA226.06 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.59
LogP ≤ 512.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide?
The IUPAC name of tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide (CID 159186462) is tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide.
What is the SMILES notation for tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide?
The canonical SMILES for tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide is CC(C)(C)OC(=O)CC1CC(CO)OC(C)(C)O1.CC(C)(C)OC(=O)CC1CC(COC(=O)C(C)(F)F)OC(C)(C)O1.CC(F)(F)C(=O)O.O=C(n1ccnc1)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide?
The InChIKey is VEBWRZOZRHVOLI-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15S.C16H26F2O6.C13H24O5.C7H6N4O.C3H4F2O2.HI/c2*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)24-12(19)8-10-7-11(23-15(4,5)22-10)9-21-13(20)16(6,17)18;1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2*1-15H;10-11H,7-9H2,1-6H3;9-10,14H,6-8H2,1-5H3;1-6H;1H3,(H,6,7);1H/q2*+1;;;;;/p-1.
What are the key properties of tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide?
tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide has a molecular weight of 1538.59 g/mol, XLogP of 12.34, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide is sourced from PubChem (CID 159186462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).