[(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate

C16H26O6 — CID 53304975

IUPAC[(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)CCO[C@H]1O[C@H](COC(=O)C(C)(C)C)C(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C16H26O6/c1-9(2)6-7-19-14-13-12(22-13)11(17)10(21-14)8-20-15(18)16(3,4)5/h9-10,12-14H,6-8H2,1-5H3/t10-,12+,13+,14+/m1/s1
InChIKeyGPOYEWFSYVGECW-SAXRGWBVSA-N
MW314.38 g/mol
LogP1.70
Rot. Bonds6

About [(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate

[(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 53304975) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is [(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID53304975
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name[(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)CCO[C@H]1O[C@H](COC(=O)C(C)(C)C)C(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C16H26O6/c1-9(2)6-7-19-14-13-12(22-13)11(17)10(21-14)8-20-15(18)16(3,4)5/h9-10,12-14H,6-8H2,1-5H3/t10-,12+,13+,14+/m1/s1
InChIKeyGPOYEWFSYVGECW-SAXRGWBVSA-N
XLogP1.70
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate (CID 53304975) is [(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate is CC(C)CCO[C@H]1O[C@H](COC(=O)C(C)(C)C)C(=O)[C@@H]2O[C@H]12.
What is the InChIKey of [(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is GPOYEWFSYVGECW-SAXRGWBVSA-N. The full InChI is InChI=1S/C16H26O6/c1-9(2)6-7-19-14-13-12(22-13)11(17)10(21-14)8-20-15(18)16(3,4)5/h9-10,12-14H,6-8H2,1-5H3/t10-,12+,13+,14+/m1/s1.
What are the key properties of [(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate?
[(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 314.38 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 53304975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).