tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate

C14H24O5S — CID 11844580

IUPACtert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate
SMILESCOC(=O)CSC[C@@H]1CC[C@H](CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C14H24O5S/c1-14(2,3)19-12(15)7-10-5-6-11(18-10)8-20-9-13(16)17-4/h10-11H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyDMWGTFZJVHVLOG-MNOVXSKESA-N
MW304.41 g/mol
LogP2.17
Rot. Bonds6

About tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate

tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate (PubChem CID 11844580) has the molecular formula C14H24O5S and a molecular weight of 304.41 g/mol. Its IUPAC name is tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate
PubChem CID11844580
Molecular FormulaC14H24O5S
Molecular Weight304.41 g/mol
Exact Mass304.13
IUPAC Nametert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate
SMILESCOC(=O)CSC[C@@H]1CC[C@H](CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C14H24O5S/c1-14(2,3)19-12(15)7-10-5-6-11(18-10)8-20-9-13(16)17-4/h10-11H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyDMWGTFZJVHVLOG-MNOVXSKESA-N
XLogP2.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate (CID 11844580) is tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate is COC(=O)CSC[C@@H]1CC[C@H](CC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate?
The InChIKey is DMWGTFZJVHVLOG-MNOVXSKESA-N. The full InChI is InChI=1S/C14H24O5S/c1-14(2,3)19-12(15)7-10-5-6-11(18-10)8-20-9-13(16)17-4/h10-11H,5-9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate?
tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate has a molecular weight of 304.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate is sourced from PubChem (CID 11844580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).