(1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one

C7H10O2 — CID 163581860

IUPAC(1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESC[C@H]1C[C@H]2CC1C(=O)O2
InChIInChI=1S/C7H10O2/c1-4-2-5-3-6(4)7(8)9-5/h4-6H,2-3H2,1H3/t4-,5-,6?/m0/s1
InChIKeyGIFCYNNKVKYIBB-HVYQYDHPSA-N
MW126.16 g/mol
LogP0.96
Rot. Bonds

About (1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one

(1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 163581860) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is (1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID163581860
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Name(1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESC[C@H]1C[C@H]2CC1C(=O)O2
InChIInChI=1S/C7H10O2/c1-4-2-5-3-6(4)7(8)9-5/h4-6H,2-3H2,1H3/t4-,5-,6?/m0/s1
InChIKeyGIFCYNNKVKYIBB-HVYQYDHPSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 90693199
methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate
CID 163554708
(3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one
CID 67963166
8-methyl-3-oxabicyclo[4.2.1]nonan-2-one
CID 123395559
4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane
CID 90685782
4,8-dimethyl-2-oxabicyclo[4.3.1]decan-3-one
CID 139473575
2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one
CID 122213173
methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 56605003
tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
CID 170245620
3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylic acid
CID 88986145
7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one
CID 143227503
(1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 59807439

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 163581860) is (1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one is C[C@H]1C[C@H]2CC1C(=O)O2.
What is the InChIKey of (1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is GIFCYNNKVKYIBB-HVYQYDHPSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-2-5-3-6(4)7(8)9-5/h4-6H,2-3H2,1H3/t4-,5-,6?/m0/s1.
What are the key properties of (1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 126.16 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 163581860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).