[(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate

C17H24O3 — CID 52929817

IUPAC[(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C)C(=O)C[C@]23[C@H](C)CC[C@H]1C3(C)C
InChIInChI=1S/C17H24O3/c1-9-6-7-12-15(20-11(3)18)14-10(2)13(19)8-17(9,14)16(12,4)5/h9,12,15H,6-8H2,1-5H3/t9-,12-,15+,17+/m1/s1
InChIKeyFHGRIGPOCXOGPU-BSMYWONQSA-N
MW276.38 g/mol
LogP3.28
Rot. Bonds1

About [(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate

[(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate (PubChem CID 52929817) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate.

Molecular Properties

Compound Name[(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate
PubChem CID52929817
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C)C(=O)C[C@]23[C@H](C)CC[C@H]1C3(C)C
InChIInChI=1S/C17H24O3/c1-9-6-7-12-15(20-11(3)18)14-10(2)13(19)8-17(9,14)16(12,4)5/h9,12,15H,6-8H2,1-5H3/t9-,12-,15+,17+/m1/s1
InChIKeyFHGRIGPOCXOGPU-BSMYWONQSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate?
The IUPAC name of [(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate (CID 52929817) is [(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate.
What is the SMILES notation for [(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate?
The canonical SMILES for [(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate is CC(=O)O[C@@H]1C2=C(C)C(=O)C[C@]23[C@H](C)CC[C@H]1C3(C)C.
What is the InChIKey of [(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate?
The InChIKey is FHGRIGPOCXOGPU-BSMYWONQSA-N. The full InChI is InChI=1S/C17H24O3/c1-9-6-7-12-15(20-11(3)18)14-10(2)13(19)8-17(9,14)16(12,4)5/h9,12,15H,6-8H2,1-5H3/t9-,12-,15+,17+/m1/s1.
What are the key properties of [(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate?
[(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate is sourced from PubChem (CID 52929817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).