ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate

C12H20O4 — CID 135041435

IUPACethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(OCC)CCC[C@@H]1O2
InChIInChI=1S/C12H20O4/c1-3-14-11(13)9-8-12(15-4-2)7-5-6-10(9)16-12/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m1/s1
InChIKeyVJWQBYIRGDOVIX-JFGNBEQYSA-N
MW228.29 g/mol
LogP1.87
Rot. Bonds4

About ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate

ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 135041435) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
PubChem CID135041435
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(OCC)CCC[C@@H]1O2
InChIInChI=1S/C12H20O4/c1-3-14-11(13)9-8-12(15-4-2)7-5-6-10(9)16-12/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m1/s1
InChIKeyVJWQBYIRGDOVIX-JFGNBEQYSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.87
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 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135021109
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate (CID 135041435) is ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate is CCOC(=O)[C@@H]1C[C@@]2(OCC)CCC[C@@H]1O2.
What is the InChIKey of ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is VJWQBYIRGDOVIX-JFGNBEQYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-14-11(13)9-8-12(15-4-2)7-5-6-10(9)16-12/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m1/s1.
What are the key properties of ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate?
ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 135041435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).