[(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate

C14H18O4 — CID 134573194

IUPAC[(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate
SMILESCC(=O)O[C@]12C3=CC(C)(C)C[C@H]1CC[C@H]2OC3=O
InChIInChI=1S/C14H18O4/c1-8(15)18-14-9-4-5-11(14)17-12(16)10(14)7-13(2,3)6-9/h7,9,11H,4-6H2,1-3H3/t9-,11-,14+/m1/s1
InChIKeyPOIXORNDAXTFRG-UDZFHETQSA-N
MW250.29 g/mol
LogP1.98
Rot. Bonds1

About [(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate

[(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate (PubChem CID 134573194) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate.

Molecular Properties

Compound Name[(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate
PubChem CID134573194
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate
SMILESCC(=O)O[C@]12C3=CC(C)(C)C[C@H]1CC[C@H]2OC3=O
InChIInChI=1S/C14H18O4/c1-8(15)18-14-9-4-5-11(14)17-12(16)10(14)7-13(2,3)6-9/h7,9,11H,4-6H2,1-3H3/t9-,11-,14+/m1/s1
InChIKeyPOIXORNDAXTFRG-UDZFHETQSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate?
The IUPAC name of [(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate (CID 134573194) is [(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate.
What is the SMILES notation for [(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate?
The canonical SMILES for [(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate is CC(=O)O[C@]12C3=CC(C)(C)C[C@H]1CC[C@H]2OC3=O.
What is the InChIKey of [(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate?
The InChIKey is POIXORNDAXTFRG-UDZFHETQSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(15)18-14-9-4-5-11(14)17-12(16)10(14)7-13(2,3)6-9/h7,9,11H,4-6H2,1-3H3/t9-,11-,14+/m1/s1.
What are the key properties of [(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate?
[(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate has a molecular weight of 250.29 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate is sourced from PubChem (CID 134573194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).