[(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate

C12H18O5 — CID 2202373

IUPAC[(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2O[C@@H]1CC[C@@H]2OC(C)=O
InChIInChI=1S/C12H18O5/c1-7(13)15-9-3-5-12-10(16-8(2)14)4-6-11(9)17-12/h9-12H,3-6H2,1-2H3/t9-,10-,11+,12+/m0/s1
InChIKeyVIRRNDZVYZNIAR-NNYUYHANSA-N
MW242.27 g/mol
LogP1.19
Rot. Bonds2

About [(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate

[(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate (PubChem CID 2202373) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate
PubChem CID2202373
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2O[C@@H]1CC[C@@H]2OC(C)=O
InChIInChI=1S/C12H18O5/c1-7(13)15-9-3-5-12-10(16-8(2)14)4-6-11(9)17-12/h9-12H,3-6H2,1-2H3/t9-,10-,11+,12+/m0/s1
InChIKeyVIRRNDZVYZNIAR-NNYUYHANSA-N
XLogP1.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate with MolForge

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Related Compounds

9-Oxabicyclo[3.3.1]nonane-2,6-diol, diacetate
CID 539274
(3,4,5-Triacetyloxy-6-methyloxan-2-yl)methyl acetate
CID 14157747
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 14157748
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 59991003
[(3R,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 60055939
[(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 135015001
[(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate
CID 135018399
CID 16683771
CID 16683771
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 11093634
[(2S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134834445
[(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 135032770
Cyclooctane-1,2,5,6-tetrayl tetraacetate
CID 139069736

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate?
The IUPAC name of [(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate (CID 2202373) is [(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate.
What is the SMILES notation for [(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate?
The canonical SMILES for [(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate is CC(=O)O[C@H]1CC[C@H]2O[C@@H]1CC[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate?
The InChIKey is VIRRNDZVYZNIAR-NNYUYHANSA-N. The full InChI is InChI=1S/C12H18O5/c1-7(13)15-9-3-5-12-10(16-8(2)14)4-6-11(9)17-12/h9-12H,3-6H2,1-2H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of [(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate?
[(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate has a molecular weight of 242.27 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate is sourced from PubChem (CID 2202373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).