methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate

C11H18O4 — CID 135021109

IUPACmethyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC12CCCC(O1)C(C(=O)OC)C2
InChIInChI=1S/C11H18O4/c1-3-14-11-6-4-5-9(15-11)8(7-11)10(12)13-2/h8-9H,3-7H2,1-2H3
InChIKeyPHWQVYVGOHXYCL-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.48
Rot. Bonds3

About methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate

methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 135021109) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
PubChem CID135021109
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC12CCCC(O1)C(C(=O)OC)C2
InChIInChI=1S/C11H18O4/c1-3-14-11-6-4-5-9(15-11)8(7-11)10(12)13-2/h8-9H,3-7H2,1-2H3
InChIKeyPHWQVYVGOHXYCL-UHFFFAOYSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-2-[(2R,3R,7S,10R)-2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]propanoate
CID 13858406
ethyl (5R,9S)-1,6-dioxaspiro[4.5]decane-9-carboxylate
CID 101378579
(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498257
(2S,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498258
methyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 101555620
methyl 2-methyl-2-[(2R,3R,7S,10S)-2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]propanoate
CID 134860893
(4S,5S)-4-methyl-5-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxolan-2-one
CID 134938288
diethyl (5R)-1,6-dioxaspiro[4.5]decane-9,9-dicarboxylate
CID 134998812
Ethyl 2-(2-methoxy-6-propan-2-yloxan-2-yl)acetate
CID 134998976
methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135021112
methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate
CID 135021515
ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135041435

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate (CID 135021109) is methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate is CCOC12CCCC(O1)C(C(=O)OC)C2.
What is the InChIKey of methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is PHWQVYVGOHXYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-14-11-6-4-5-9(15-11)8(7-11)10(12)13-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate?
methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 135021109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).