tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate

C21H38O6S — CID 142526772

IUPACtert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(CCCCCCOC2CCCCO2)CCS(=O)(=O)CC1
InChIInChI=1S/C21H38O6S/c1-20(2,3)27-19(22)21(12-16-28(23,24)17-13-21)11-7-4-5-8-14-25-18-10-6-9-15-26-18/h18H,4-17H2,1-3H3
InChIKeyXHXPIBUWHLFAMT-UHFFFAOYSA-N
MW418.60 g/mol
LogP4.02
Rot. Bonds9

About tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate

tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate (PubChem CID 142526772) has the molecular formula C21H38O6S and a molecular weight of 418.60 g/mol. Its IUPAC name is tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate
PubChem CID142526772
Molecular FormulaC21H38O6S
Molecular Weight418.60 g/mol
Exact Mass418.24
IUPAC Nametert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(CCCCCCOC2CCCCO2)CCS(=O)(=O)CC1
InChIInChI=1S/C21H38O6S/c1-20(2,3)27-19(22)21(12-16-28(23,24)17-13-21)11-7-4-5-8-14-25-18-10-6-9-15-26-18/h18H,4-17H2,1-3H3
InChIKeyXHXPIBUWHLFAMT-UHFFFAOYSA-N
XLogP4.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 143065428
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tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate
CID 144998262
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CID 129363277
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
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14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
2-octacosoxyoxane
CID 11214102
1-[3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfinic acid
CID 71108385
2-methyl-6-(oxan-2-yloxy)hexan-2-ol
CID 10727469
bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate
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2-(4,4-dimethylpentoxy)oxane
CID 59628221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate?
The IUPAC name of tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate (CID 142526772) is tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate is CC(C)(C)OC(=O)C1(CCCCCCOC2CCCCO2)CCS(=O)(=O)CC1.
What is the InChIKey of tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate?
The InChIKey is XHXPIBUWHLFAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6S/c1-20(2,3)27-19(22)21(12-16-28(23,24)17-13-21)11-7-4-5-8-14-25-18-10-6-9-15-26-18/h18H,4-17H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate?
tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate has a molecular weight of 418.60 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 142526772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).