[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate

C15H24O5 — CID 23584765

IUPAC[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)CC(=O)O[C@@H]1C[C@@H]2OC(C)(C)C
InChIInChI=1S/C15H24O5/c1-9(16)18-11-7-15(5)8-13(17)19-10(11)6-12(15)20-14(2,3)4/h10-12H,6-8H2,1-5H3/t10-,11+,12+,15+/m1/s1
InChIKeyDEMSSFFPAMQQDW-YXMPFFBPSA-N
MW284.35 g/mol
LogP2.22
Rot. Bonds2

About [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate

[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate (PubChem CID 23584765) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate
PubChem CID23584765
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)CC(=O)O[C@@H]1C[C@@H]2OC(C)(C)C
InChIInChI=1S/C15H24O5/c1-9(16)18-11-7-15(5)8-13(17)19-10(11)6-12(15)20-14(2,3)4/h10-12H,6-8H2,1-5H3/t10-,11+,12+,15+/m1/s1
InChIKeyDEMSSFFPAMQQDW-YXMPFFBPSA-N
XLogP2.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate?
The IUPAC name of [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate (CID 23584765) is [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate.
What is the SMILES notation for [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate?
The canonical SMILES for [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)CC(=O)O[C@@H]1C[C@@H]2OC(C)(C)C.
What is the InChIKey of [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate?
The InChIKey is DEMSSFFPAMQQDW-YXMPFFBPSA-N. The full InChI is InChI=1S/C15H24O5/c1-9(16)18-11-7-15(5)8-13(17)19-10(11)6-12(15)20-14(2,3)4/h10-12H,6-8H2,1-5H3/t10-,11+,12+,15+/m1/s1.
What are the key properties of [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate?
[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate has a molecular weight of 284.35 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate is sourced from PubChem (CID 23584765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).