[(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate

C17H24O3 — CID 101174491

IUPAC[(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
SMILESCC(=O)O[C@H]1C(C)(C)C2CC[C@@H](C)C23C=CC(=O)[C@@]13C
InChIInChI=1S/C17H24O3/c1-10-6-7-12-15(3,4)14(20-11(2)18)16(5)13(19)8-9-17(10,12)16/h8-10,12,14H,6-7H2,1-5H3/t10-,12?,14+,16+,17?/m1/s1
InChIKeyLKQSYAJIJPIKFF-IWIDPLJRSA-N
MW276.38 g/mol
LogP3.14
Rot. Bonds1

About [(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate

[(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate (PubChem CID 101174491) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate.

Molecular Properties

Compound Name[(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
PubChem CID101174491
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
SMILESCC(=O)O[C@H]1C(C)(C)C2CC[C@@H](C)C23C=CC(=O)[C@@]13C
InChIInChI=1S/C17H24O3/c1-10-6-7-12-15(3,4)14(20-11(2)18)16(5)13(19)8-9-17(10,12)16/h8-10,12,14H,6-7H2,1-5H3/t10-,12?,14+,16+,17?/m1/s1
InChIKeyLKQSYAJIJPIKFF-IWIDPLJRSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate?
The IUPAC name of [(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate (CID 101174491) is [(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate.
What is the SMILES notation for [(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate?
The canonical SMILES for [(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate is CC(=O)O[C@H]1C(C)(C)C2CC[C@@H](C)C23C=CC(=O)[C@@]13C.
What is the InChIKey of [(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate?
The InChIKey is LKQSYAJIJPIKFF-IWIDPLJRSA-N. The full InChI is InChI=1S/C17H24O3/c1-10-6-7-12-15(3,4)14(20-11(2)18)16(5)13(19)8-9-17(10,12)16/h8-10,12,14H,6-7H2,1-5H3/t10-,12?,14+,16+,17?/m1/s1.
What are the key properties of [(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate?
[(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate is sourced from PubChem (CID 101174491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).