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

C14H22O4 — CID 11064979

IUPACtert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESC#C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C14H22O4/c1-7-10-8-11(17-14(5,6)16-10)9-12(15)18-13(2,3)4/h1,10-11H,8-9H2,2-6H3/t10-,11-/m1/s1
InChIKeyONRIXEOKDVFZSG-GHMZBOCLSA-N
MW254.33 g/mol
LogP2.26
Rot. Bonds2

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

tert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 11064979) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID11064979
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nametert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESC#C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C14H22O4/c1-7-10-8-11(17-14(5,6)16-10)9-12(15)18-13(2,3)4/h1,10-11H,8-9H2,2-6H3/t10-,11-/m1/s1
InChIKeyONRIXEOKDVFZSG-GHMZBOCLSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 11064979) is tert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate is C#C[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)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is ONRIXEOKDVFZSG-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-10-8-11(17-14(5,6)16-10)9-12(15)18-13(2,3)4/h1,10-11H,8-9H2,2-6H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 254.33 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11064979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).