methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

C9H12O3 — CID 50936954

IUPACmethyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C[C@@H]1[C@H]1O[C@@H]21
InChIInChI=1S/C9H12O3/c1-11-9(10)6-3-4-2-5(6)8-7(4)12-8/h4-8H,2-3H2,1H3/t4-,5+,6-,7+,8-/m1/s1
InChIKeyIIQHJFLEIHBNPC-RZUNNTJFSA-N
MW168.19 g/mol
LogP0.58
Rot. Bonds1

About methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 50936954) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID50936954
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C[C@@H]1[C@H]1O[C@@H]21
InChIInChI=1S/C9H12O3/c1-11-9(10)6-3-4-2-5(6)8-7(4)12-8/h4-8H,2-3H2,1H3/t4-,5+,6-,7+,8-/m1/s1
InChIKeyIIQHJFLEIHBNPC-RZUNNTJFSA-N
XLogP0.58
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 50936954) is methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is COC(=O)[C@@H]1C[C@H]2C[C@@H]1[C@H]1O[C@@H]21.
What is the InChIKey of methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is IIQHJFLEIHBNPC-RZUNNTJFSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-9(10)6-3-4-2-5(6)8-7(4)12-8/h4-8H,2-3H2,1H3/t4-,5+,6-,7+,8-/m1/s1.
What are the key properties of methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 50936954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).