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

C34H51N8O8S2+ — CID 170518919

About 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

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 (PubChem CID 170518919) has the molecular formula C34H51N8O8S2+ and a molecular weight of 763.96 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170518919
• Molecular Formula: C34H51N8O8S2+
• Molecular Weight: 763.96 g/mol
• Exact Mass: 763.33
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)C[C@H]1C[C@@H](CSc2nnnn2-c2ccc(-[n+]3[nH]nnc3SC[C@@H]3C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O3)cc2)OC(C)(C)O1
• InChI: InChI=1S/C34H50N8O8S2/c1-31(2,3)49-27(43)17-23-15-25(47-33(7,8)45-23)19-51-29-35-37-39-41(29)21-11-13-22(14-12-21)42-30(36-38-40-42)52-20-26-16-24(46-34(9,10)48-26)18-28(44)50-32(4,5)6/h11-14,23-26H,15-20H2,1-10H3/p+1/t23-,24-,25+,26+/m1/s1
• InChIKey: JXULZAWQKYEWDA-XPGKHFPBSA-O
• XLogP: 4.53
• TPSA: 178.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.96
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@H]1C[C@@H](CSc2nnnn2-c2ccc(-[n+]3[nH]nnc3SC[C@@H]3C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O3)cc2)OC(C)(C)O1.

What is the InChIKey of 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?

The InChIKey is JXULZAWQKYEWDA-XPGKHFPBSA-O. The full InChI is InChI=1S/C34H50N8O8S2/c1-31(2,3)49-27(43)17-23-15-25(47-33(7,8)45-23)19-51-29-35-37-39-41(29)21-11-13-22(14-12-21)42-30(36-38-40-42)52-20-26-16-24(46-34(9,10)48-26)18-28(44)50-32(4,5)6/h11-14,23-26H,15-20H2,1-10H3/p+1/t23-,24-,25+,26+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 763.96 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170518919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).