tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate

C13H20O6 — CID 134855114

IUPACtert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate
SMILESC=C[C@@H]1COC(=O)OC1(CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20O6/c1-5-9-8-17-11(16)19-13(9,6-7-14)10(15)18-12(2,3)4/h5,9,14H,1,6-8H2,2-4H3/t9-,13?/m1/s1
InChIKeyCNTUSGRINIECPK-CGCSKFHYSA-N
MW272.30 g/mol
LogP1.42
Rot. Bonds4

About tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate

tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate (PubChem CID 134855114) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate
PubChem CID134855114
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nametert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate
SMILESC=C[C@@H]1COC(=O)OC1(CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20O6/c1-5-9-8-17-11(16)19-13(9,6-7-14)10(15)18-12(2,3)4/h5,9,14H,1,6-8H2,2-4H3/t9-,13?/m1/s1
InChIKeyCNTUSGRINIECPK-CGCSKFHYSA-N
XLogP1.42
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate?
The IUPAC name of tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate (CID 134855114) is tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate is C=C[C@@H]1COC(=O)OC1(CCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate?
The InChIKey is CNTUSGRINIECPK-CGCSKFHYSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-9-8-17-11(16)19-13(9,6-7-14)10(15)18-12(2,3)4/h5,9,14H,1,6-8H2,2-4H3/t9-,13?/m1/s1.
What are the key properties of tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate?
tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate is sourced from PubChem (CID 134855114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).