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

C12H20O4 — CID 135021112

IUPACmethyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate
SMILESCCO[C@]12CCC[C@](C)(O1)[C@H](C(=O)OC)C2
InChIInChI=1S/C12H20O4/c1-4-15-12-7-5-6-11(2,16-12)9(8-12)10(13)14-3/h9H,4-8H2,1-3H3/t9-,11-,12+/m0/s1
InChIKeyAAEXITJRFNDQSQ-ZMLRMANQSA-N
MW228.29 g/mol
LogP1.87
Rot. Bonds3

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

methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 135021112) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate
PubChem CID135021112
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate
SMILESCCO[C@]12CCC[C@](C)(O1)[C@H](C(=O)OC)C2
InChIInChI=1S/C12H20O4/c1-4-15-12-7-5-6-11(2,16-12)9(8-12)10(13)14-3/h9H,4-8H2,1-3H3/t9-,11-,12+/m0/s1
InChIKeyAAEXITJRFNDQSQ-ZMLRMANQSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

Analyze methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

methyl (1R,5R,6R)-5-ethenyl-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 56945711
ethyl (5R,9S)-1,6-dioxaspiro[4.5]decane-9-carboxylate
CID 101378579
methyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 101555620
(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
Methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135021109
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
methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate
CID 135041849
3-(6-Ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione
CID 23561904
Ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate
CID 70468389
ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
CID 750074

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate (CID 135021112) is methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate is CCO[C@]12CCC[C@](C)(O1)[C@H](C(=O)OC)C2.
What is the InChIKey of methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is AAEXITJRFNDQSQ-ZMLRMANQSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-15-12-7-5-6-11(2,16-12)9(8-12)10(13)14-3/h9H,4-8H2,1-3H3/t9-,11-,12+/m0/s1.
What are the key properties of methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate?
methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 135021112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).