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

C14H26O6S — CID 59036964

IUPACtert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](CS(C)(=O)=O)OC(C)(C)O1
InChIInChI=1S/C14H26O6S/c1-13(2,3)20-12(15)8-10-7-11(9-21(6,16)17)19-14(4,5)18-10/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1
InChIKeyYUUCIMJAHLCQGV-MNOVXSKESA-N
MW322.42 g/mol
LogP1.67
Rot. Bonds4

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

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 59036964) has the molecular formula C14H26O6S and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
PubChem CID59036964
Molecular FormulaC14H26O6S
Molecular Weight322.42 g/mol
Exact Mass322.15
IUPAC Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](CS(C)(=O)=O)OC(C)(C)O1
InChIInChI=1S/C14H26O6S/c1-13(2,3)20-12(15)8-10-7-11(9-21(6,16)17)19-14(4,5)18-10/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1
InChIKeyYUUCIMJAHLCQGV-MNOVXSKESA-N
XLogP1.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 70246562
ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate
CID 135000564
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 11186791
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate
CID 59036962
methyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 59996497
2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 59996498
ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 141432141
Tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate
CID 174792498
2-[2,2-Dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid
CID 20771243
2-[2,2-Dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 20771244
2-[2,2-Dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
CID 20771245
Methyl 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 20771259

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate (CID 59036964) is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C[C@@H](CS(C)(=O)=O)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is YUUCIMJAHLCQGV-MNOVXSKESA-N. The full InChI is InChI=1S/C14H26O6S/c1-13(2,3)20-12(15)8-10-7-11(9-21(6,16)17)19-14(4,5)18-10/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-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 322.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 59036964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).