methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate

C12H20O3 — CID 15226289

IUPACmethyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C(C)(C)[C@H](C)C[C@@H]2O[C@@]21C
InChIInChI=1S/C12H20O3/c1-7-6-8-12(4,15-8)9(10(13)14-5)11(7,2)3/h7-9H,6H2,1-5H3/t7-,8+,9-,12+/m1/s1
InChIKeyOTJDJPAPQAFIEJ-SREGZZRCSA-N
MW212.29 g/mol
LogP2.00
Rot. Bonds1

About methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate

methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 15226289) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID15226289
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C(C)(C)[C@H](C)C[C@@H]2O[C@@]21C
InChIInChI=1S/C12H20O3/c1-7-6-8-12(4,15-8)9(10(13)14-5)11(7,2)3/h7-9H,6H2,1-5H3/t7-,8+,9-,12+/m1/s1
InChIKeyOTJDJPAPQAFIEJ-SREGZZRCSA-N
XLogP2.00
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate with MolForge

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Related Compounds

methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 23270331
methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate
CID 165448019
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 11481009
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
(1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid
CID 15539261
methyl (2R,5R)-2,5-dimethyloxolane-3-carboxylate
CID 121226767
methyl (2R,4R)-4-methyloxetane-2-carboxylate
CID 77068268
[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate
CID 23268321
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate (CID 15226289) is methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate is COC(=O)[C@@H]1C(C)(C)[C@H](C)C[C@@H]2O[C@@]21C.
What is the InChIKey of methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is OTJDJPAPQAFIEJ-SREGZZRCSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-6-8-12(4,15-8)9(10(13)14-5)11(7,2)3/h7-9H,6H2,1-5H3/t7-,8+,9-,12+/m1/s1.
What are the key properties of methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 15226289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).