methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate

C13H22O4 — CID 117062096

IUPACmethyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate
SMILESCOC(=O)CO[C@@H]1CC2(C(C)C)CCC1(C)O2
InChIInChI=1S/C13H22O4/c1-9(2)13-6-5-12(3,17-13)10(7-13)16-8-11(14)15-4/h9-10H,5-8H2,1-4H3/t10-,12?,13?/m1/s1
InChIKeyXLPZUPHEQRPHIL-QFWMXSHPSA-N
MW242.31 g/mol
LogP1.91
Rot. Bonds4

About methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate

methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate (PubChem CID 117062096) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate
PubChem CID117062096
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate
SMILESCOC(=O)CO[C@@H]1CC2(C(C)C)CCC1(C)O2
InChIInChI=1S/C13H22O4/c1-9(2)13-6-5-12(3,17-13)10(7-13)16-8-11(14)15-4/h9-10H,5-8H2,1-4H3/t10-,12?,13?/m1/s1
InChIKeyXLPZUPHEQRPHIL-QFWMXSHPSA-N
XLogP1.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate (CID 117062096) is methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate is COC(=O)CO[C@@H]1CC2(C(C)C)CCC1(C)O2.
What is the InChIKey of methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate?
The InChIKey is XLPZUPHEQRPHIL-QFWMXSHPSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)13-6-5-12(3,17-13)10(7-13)16-8-11(14)15-4/h9-10H,5-8H2,1-4H3/t10-,12?,13?/m1/s1.
What are the key properties of methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate?
methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate has a molecular weight of 242.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]acetate is sourced from PubChem (CID 117062096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).