tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate

C14H26O7S — CID 11186791

IUPACtert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](COS(C)(=O)=O)OC(C)(C)O1
InChIInChI=1S/C14H26O7S/c1-13(2,3)21-12(15)8-10-7-11(9-18-22(6,16)17)20-14(4,5)19-10/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1
InChIKeyIQVAFMFHDJRRRS-MNOVXSKESA-N
MW338.42 g/mol
LogP1.60
Rot. Bonds5

About tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 11186791) has the molecular formula C14H26O7S and a molecular weight of 338.42 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
PubChem CID11186791
Molecular FormulaC14H26O7S
Molecular Weight338.42 g/mol
Exact Mass338.14
IUPAC Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](COS(C)(=O)=O)OC(C)(C)O1
InChIInChI=1S/C14H26O7S/c1-13(2,3)21-12(15)8-10-7-11(9-18-22(6,16)17)20-14(4,5)19-10/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1
InChIKeyIQVAFMFHDJRRRS-MNOVXSKESA-N
XLogP1.60
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate (CID 11186791) is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C[C@@H](COS(C)(=O)=O)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is IQVAFMFHDJRRRS-MNOVXSKESA-N. The full InChI is InChI=1S/C14H26O7S/c1-13(2,3)21-12(15)8-10-7-11(9-18-22(6,16)17)20-14(4,5)19-10/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 338.42 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11186791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).