tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C67H103F3N8O22S3 — CID 91469068

IUPACtert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1.CC(C)(C)OC(=O)C[C@H]1C[C@@H](COS(=O)(=O)C(F)(F)F)OC(C)(C)O1.CC(C)(C)OC(=O)C[C@H]1C[C@@H](CS(=O)(=O)c2nnnn2-c2ccccc2)OC(C)(C)O1.CC(C)(C)OC(=O)C[C@H]1C[C@@H](CSc2nnnn2-c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C20H28N4O6S.C20H28N4O4S.C14H23F3O7S.C13H24O5/c1-19(2,3)30-17(25)12-15-11-16(29-20(4,5)28-15)13-31(26,27)18-21-22-23-24(18)14-9-7-6-8-10-14;1-19(2,3)28-17(25)12-15-11-16(27-20(4,5)26-15)13-29-18-21-22-23-24(18)14-9-7-6-8-10-14;1-12(2,3)24-11(18)7-9-6-10(23-13(4,5)22-9)8-21-25(19,20)14(15,16)17;1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h6-10,15-16H,11-13H2,1-5H3;6-10,15-16H,11-13H2,1-5H3;9-10H,6-8H2,1-5H3;9-10,14H,6-8H2,1-5H3/t2*15-,16+;2*9-,10+/m1111/s1
InChIKeyYPSFGOMMMAEGEZ-NOZFDEDXSA-N
MW1525.79 g/mol
LogP9.59
Rot. Bonds20

About tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 91469068) has the molecular formula C67H103F3N8O22S3 and a molecular weight of 1525.79 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID91469068
Molecular FormulaC67H103F3N8O22S3
Molecular Weight1525.79 g/mol
Exact Mass1524.63
IUPAC Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1.CC(C)(C)OC(=O)C[C@H]1C[C@@H](COS(=O)(=O)C(F)(F)F)OC(C)(C)O1.CC(C)(C)OC(=O)C[C@H]1C[C@@H](CS(=O)(=O)c2nnnn2-c2ccccc2)OC(C)(C)O1.CC(C)(C)OC(=O)C[C@H]1C[C@@H](CSc2nnnn2-c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C20H28N4O6S.C20H28N4O4S.C14H23F3O7S.C13H24O5/c1-19(2,3)30-17(25)12-15-11-16(29-20(4,5)28-15)13-31(26,27)18-21-22-23-24(18)14-9-7-6-8-10-14;1-19(2,3)28-17(25)12-15-11-16(27-20(4,5)26-15)13-29-18-21-22-23-24(18)14-9-7-6-8-10-14;1-12(2,3)24-11(18)7-9-6-10(23-13(4,5)22-9)8-21-25(19,20)14(15,16)17;1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h6-10,15-16H,11-13H2,1-5H3;6-10,15-16H,11-13H2,1-5H3;9-10H,6-8H2,1-5H3;9-10,14H,6-8H2,1-5H3/t2*15-,16+;2*9-,10+/m1111/s1
InChIKeyYPSFGOMMMAEGEZ-NOZFDEDXSA-N
XLogP9.59
TPSA363.98 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.79
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70557364
2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70566042
tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 21357616
tert-butyl 2-[(4R,6S)-6-[[1-[4-[5-[[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenyl]tetrazol-5-yl]sulfanylmethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 170518919
2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
CID 56602336
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
CID 115580444
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 11186791
2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate
CID 86762033
tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 158405123
tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate
CID 67445741
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 91469068) is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1.CC(C)(C)OC(=O)C[C@H]1C[C@@H](COS(=O)(=O)C(F)(F)F)OC(C)(C)O1.CC(C)(C)OC(=O)C[C@H]1C[C@@H](CS(=O)(=O)c2nnnn2-c2ccccc2)OC(C)(C)O1.CC(C)(C)OC(=O)C[C@H]1C[C@@H](CSc2nnnn2-c2ccccc2)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is YPSFGOMMMAEGEZ-NOZFDEDXSA-N. The full InChI is InChI=1S/C20H28N4O6S.C20H28N4O4S.C14H23F3O7S.C13H24O5/c1-19(2,3)30-17(25)12-15-11-16(29-20(4,5)28-15)13-31(26,27)18-21-22-23-24(18)14-9-7-6-8-10-14;1-19(2,3)28-17(25)12-15-11-16(27-20(4,5)26-15)13-29-18-21-22-23-24(18)14-9-7-6-8-10-14;1-12(2,3)24-11(18)7-9-6-10(23-13(4,5)22-9)8-21-25(19,20)14(15,16)17;1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h6-10,15-16H,11-13H2,1-5H3;6-10,15-16H,11-13H2,1-5H3;9-10H,6-8H2,1-5H3;9-10,14H,6-8H2,1-5H3/t2*15-,16+;2*9-,10+/m1111/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 1525.79 g/mol, XLogP of 9.59, 20 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 91469068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).