[(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate

C12H18O3 — CID 131865122

IUPAC[(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate
SMILESCC(=O)O[C@]1(C)C[C@H]2[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C12H18O3/c1-7(13)15-12(4)6-9-8(5-10(12)14)11(9,2)3/h8-9H,5-6H2,1-4H3/t8-,9+,12-/m1/s1
InChIKeyZRJZIQUFYQJNFK-VDDIYKPWSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds1

About [(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate

[(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate (PubChem CID 131865122) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate
PubChem CID131865122
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate
SMILESCC(=O)O[C@]1(C)C[C@H]2[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C12H18O3/c1-7(13)15-12(4)6-9-8(5-10(12)14)11(9,2)3/h8-9H,5-6H2,1-4H3/t8-,9+,12-/m1/s1
InChIKeyZRJZIQUFYQJNFK-VDDIYKPWSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate?
The IUPAC name of [(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate (CID 131865122) is [(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate.
What is the SMILES notation for [(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate?
The canonical SMILES for [(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate is CC(=O)O[C@]1(C)C[C@H]2[C@@H](CC1=O)C2(C)C.
What is the InChIKey of [(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate?
The InChIKey is ZRJZIQUFYQJNFK-VDDIYKPWSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(13)15-12(4)6-9-8(5-10(12)14)11(9,2)3/h8-9H,5-6H2,1-4H3/t8-,9+,12-/m1/s1.
What are the key properties of [(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate?
[(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate is sourced from PubChem (CID 131865122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).