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

C10H14O4 — CID 101367426

IUPAC[(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C10H14O4/c1-6(11)13-9-5-4-8-7(12)2-3-10(9)14-8/h8-10H,2-5H2,1H3/t8-,9-,10-/m1/s1
InChIKeyWSQBILFXVSPRDU-OPRDCNLKSA-N
MW198.22 g/mol
LogP0.83
Rot. Bonds1

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

[(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate (PubChem CID 101367426) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate
PubChem CID101367426
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C10H14O4/c1-6(11)13-9-5-4-8-7(12)2-3-10(9)14-8/h8-10H,2-5H2,1H3/t8-,9-,10-/m1/s1
InChIKeyWSQBILFXVSPRDU-OPRDCNLKSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

9-oxabicyclo[3.3.1]nonan-2-yl acetate
CID 539323
[(1R,2S,5R)-6-oxabicyclo[3.1.0]hexan-2-yl] acetate
CID 100941844
[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254785
(1S,5R)-8-oxabicyclo[3.2.1]octan-2-one
CID 44632343
(2-methoxycyclobutyl) acetate
CID 68941344
[(2S,3S)-6-acetyloxy-2-(fluoromethyl)oxan-3-yl] acetate
CID 101465019
[(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride
CID 139016634
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
(2-methyl-6-phenylsulfanyloxan-3-yl) acetate
CID 58766983
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
[(2S,6S)-2-amino-6-methyloxan-3-yl] acetate
CID 142045986
(1R,5R,6R)-6-amino-8-oxabicyclo[3.2.1]octan-2-one
CID 130870795

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate?
The IUPAC name of [(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate (CID 101367426) is [(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate?
The canonical SMILES for [(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate is CC(=O)O[C@@H]1CC[C@H]2O[C@@H]1CCC2=O.
What is the InChIKey of [(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate?
The InChIKey is WSQBILFXVSPRDU-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(11)13-9-5-4-8-7(12)2-3-10(9)14-8/h8-10H,2-5H2,1H3/t8-,9-,10-/m1/s1.
What are the key properties of [(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate?
[(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate has a molecular weight of 198.22 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate is sourced from PubChem (CID 101367426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).