5-oxabicyclo[2.1.1]hexan-2-one

C5H6O2 — CID 171036086

IUPAC5-oxabicyclo[2.1.1]hexan-2-one
SMILESO=C1CC2CC1O2
InChIInChI=1S/C5H6O2/c6-4-1-3-2-5(4)7-3/h3,5H,1-2H2
InChIKeyZKFZZVPREJQEOC-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.12
Rot. Bonds

About 5-oxabicyclo[2.1.1]hexan-2-one

5-oxabicyclo[2.1.1]hexan-2-one (PubChem CID 171036086) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is 5-oxabicyclo[2.1.1]hexan-2-one.

Molecular Properties

Compound Name5-oxabicyclo[2.1.1]hexan-2-one
PubChem CID171036086
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name5-oxabicyclo[2.1.1]hexan-2-one
SMILESO=C1CC2CC1O2
InChIInChI=1S/C5H6O2/c6-4-1-3-2-5(4)7-3/h3,5H,1-2H2
InChIKeyZKFZZVPREJQEOC-UHFFFAOYSA-N
XLogP0.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130002696
(3R)-3-methyl-2-oxabicyclo[3.3.1]nonan-7-one
CID 102191019
(1R,5R,6R)-6-amino-8-oxabicyclo[3.2.1]octan-2-one
CID 130870795
(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 10725463
(1R,4R,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 70004976
(1S,5R)-8-oxabicyclo[3.2.1]octan-2-one
CID 44632343
(1S,5S)-4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one
CID 10964751
(1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione
CID 101222665
(1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione
CID 53475027
1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione
CID 58288598
(2S)-2-fluorocyclopropan-1-one
CID 71362545
2-chlorocyclopropan-1-one
CID 18624464

Frequently Asked Questions

What is the IUPAC name of 5-oxabicyclo[2.1.1]hexan-2-one?
The IUPAC name of 5-oxabicyclo[2.1.1]hexan-2-one (CID 171036086) is 5-oxabicyclo[2.1.1]hexan-2-one.
What is the SMILES notation for 5-oxabicyclo[2.1.1]hexan-2-one?
The canonical SMILES for 5-oxabicyclo[2.1.1]hexan-2-one is O=C1CC2CC1O2.
What is the InChIKey of 5-oxabicyclo[2.1.1]hexan-2-one?
The InChIKey is ZKFZZVPREJQEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c6-4-1-3-2-5(4)7-3/h3,5H,1-2H2.
What are the key properties of 5-oxabicyclo[2.1.1]hexan-2-one?
5-oxabicyclo[2.1.1]hexan-2-one has a molecular weight of 98.10 g/mol, XLogP of 0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxabicyclo[2.1.1]hexan-2-one is sourced from PubChem (CID 171036086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).