(1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one

C9H14O4 — CID 11116746

IUPAC(1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one
SMILESCOC1(OC)C(=O)C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C9H14O4/c1-11-9(12-2)7(10)5-6-3-4-8(9)13-6/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1
InChIKeyFGDGLHBBHZWREI-POYBYMJQSA-N
MW186.21 g/mol
LogP0.50
Rot. Bonds2

About (1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one

(1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one (PubChem CID 11116746) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one
PubChem CID11116746
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one
SMILESCOC1(OC)C(=O)C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C9H14O4/c1-11-9(12-2)7(10)5-6-3-4-8(9)13-6/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1
InChIKeyFGDGLHBBHZWREI-POYBYMJQSA-N
XLogP0.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
CID 11480858
7-Decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 14282949
[(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
CID 102387092
5,6-Dimethoxy-6-methyl-2-pentyloxan-3-one
CID 11042980
2-[3-(2,4,5-Trimethyl-1,3-dioxolan-2-yl)propyl]oxan-3-one
CID 68143378
2-[[(1R)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid
CID 142660786
1-Methoxy-8-oxabicyclo[3.2.1]octan-3-one
CID 142660788
2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid
CID 142660795
1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone
CID 11217491
(1S,5S,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 11788526
(1R,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 51019971
2,2-Dimethoxy-8-oxabicyclo[3.2.1]octan-3-one
CID 85404898

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one (CID 11116746) is (1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one is COC1(OC)C(=O)C[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is FGDGLHBBHZWREI-POYBYMJQSA-N. The full InChI is InChI=1S/C9H14O4/c1-11-9(12-2)7(10)5-6-3-4-8(9)13-6/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1.
What are the key properties of (1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one?
(1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 186.21 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11116746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).