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

C14H26O4S — CID 59036962

IUPACtert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate
SMILESCSC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C14H26O4S/c1-13(2,3)18-12(15)8-10-7-11(9-19-6)17-14(4,5)16-10/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1
InChIKeyHNUQJBWDONZDTP-MNOVXSKESA-N
MW290.43 g/mol
LogP2.99
Rot. Bonds4

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

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 59036962) has the molecular formula C14H26O4S and a molecular weight of 290.43 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate
PubChem CID59036962
Molecular FormulaC14H26O4S
Molecular Weight290.43 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate
SMILESCSC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C14H26O4S/c1-13(2,3)18-12(15)8-10-7-11(9-19-6)17-14(4,5)16-10/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1
InChIKeyHNUQJBWDONZDTP-MNOVXSKESA-N
XLogP2.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetate
CID 14434698
tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate
CID 134936659
tert-butyl (5S)-5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
CID 135070552
Tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
CID 135076391
Tert-butyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
CID 14434697
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 59036964
2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 59036969
methyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 59996497
butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate
CID 88849466
Methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate
CID 134423935
ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 141432141
tert-butyl 2-[(4R,6R)-6-methyl-2-oxo-1,3-dioxan-4-yl]acetate
CID 164095927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate (CID 59036962) is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate is CSC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is HNUQJBWDONZDTP-MNOVXSKESA-N. The full InChI is InChI=1S/C14H26O4S/c1-13(2,3)18-12(15)8-10-7-11(9-19-6)17-14(4,5)16-10/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-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 290.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 59036962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).