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

C15H26O4 — CID 59712139

IUPACtert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate
SMILESC/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C15H26O4/c1-7-8-11-9-12(18-15(5,6)17-11)10-13(16)19-14(2,3)4/h7-8,11-12H,9-10H2,1-6H3/b8-7+/t11-,12-/m1/s1
InChIKeyOQGROBAZTQMUGE-IDDPWSFUSA-N
MW270.37 g/mol
LogP3.20
Rot. Bonds3

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

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate (PubChem CID 59712139) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate
PubChem CID59712139
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate
SMILESC/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C15H26O4/c1-7-8-11-9-12(18-15(5,6)17-11)10-13(16)19-14(2,3)4/h7-8,11-12H,9-10H2,1-6H3/b8-7+/t11-,12-/m1/s1
InChIKeyOQGROBAZTQMUGE-IDDPWSFUSA-N
XLogP3.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate (CID 59712139) is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate is C/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)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate?
The InChIKey is OQGROBAZTQMUGE-IDDPWSFUSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-8-11-9-12(18-15(5,6)17-11)10-13(16)19-14(2,3)4/h7-8,11-12H,9-10H2,1-6H3/b8-7+/t11-,12-/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate has a molecular weight of 270.37 g/mol, XLogP of 3.20, 3 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)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 59712139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).