[(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

C12H20O3 — CID 157009949

IUPAC[(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESCC(=O)O[C@H]1C2O[C@@]2(C)CC[C@H]1C(C)C
InChIInChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3/t9-,10+,11?,12-/m0/s1
InChIKeySSOQZEPUQWJEIF-MBYGNEARSA-N
MW212.29 g/mol
LogP2.14
Rot. Bonds2

About [(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

[(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (PubChem CID 157009949) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
PubChem CID157009949
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESCC(=O)O[C@H]1C2O[C@@]2(C)CC[C@H]1C(C)C
InChIInChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3/t9-,10+,11?,12-/m0/s1
InChIKeySSOQZEPUQWJEIF-MBYGNEARSA-N
XLogP2.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The IUPAC name of [(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (CID 157009949) is [(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The canonical SMILES for [(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is CC(=O)O[C@H]1C2O[C@@]2(C)CC[C@H]1C(C)C.
What is the InChIKey of [(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The InChIKey is SSOQZEPUQWJEIF-MBYGNEARSA-N. The full InChI is InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3/t9-,10+,11?,12-/m0/s1.
What are the key properties of [(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
[(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is sourced from PubChem (CID 157009949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).