[(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate

C16H22O4 — CID 637046

IUPAC[(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)C2=C3[C@@H]1C(C)(C)C[C@@]3(C)OC2=O
InChIInChI=1S/C16H22O4/c1-8-6-10(19-9(2)17)12-13-11(8)14(18)20-16(13,5)7-15(12,3)4/h8,10,12H,6-7H2,1-5H3/t8-,10+,12-,16-/m1/s1
InChIKeyOMZUEHMZFLBHNI-PCKWUFTNSA-N
MW278.35 g/mol
LogP2.62
Rot. Bonds1

About [(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate

[(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate (PubChem CID 637046) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate.

Molecular Properties

Compound Name[(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate
PubChem CID637046
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)C2=C3[C@@H]1C(C)(C)C[C@@]3(C)OC2=O
InChIInChI=1S/C16H22O4/c1-8-6-10(19-9(2)17)12-13-11(8)14(18)20-16(13,5)7-15(12,3)4/h8,10,12H,6-7H2,1-5H3/t8-,10+,12-,16-/m1/s1
InChIKeyOMZUEHMZFLBHNI-PCKWUFTNSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate?
The IUPAC name of [(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate (CID 637046) is [(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate.
What is the SMILES notation for [(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate?
The canonical SMILES for [(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)C2=C3[C@@H]1C(C)(C)C[C@@]3(C)OC2=O.
What is the InChIKey of [(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate?
The InChIKey is OMZUEHMZFLBHNI-PCKWUFTNSA-N. The full InChI is InChI=1S/C16H22O4/c1-8-6-10(19-9(2)17)12-13-11(8)14(18)20-16(13,5)7-15(12,3)4/h8,10,12H,6-7H2,1-5H3/t8-,10+,12-,16-/m1/s1.
What are the key properties of [(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate?
[(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate has a molecular weight of 278.35 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate is sourced from PubChem (CID 637046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).