4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one

C15H24O3 — CID 559248

IUPAC4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CC(OC3CCCCO3)C1(C)CC2=O
InChIInChI=1S/C15H24O3/c1-14(2)10-8-12(15(14,3)9-11(10)16)18-13-6-4-5-7-17-13/h10,12-13H,4-9H2,1-3H3
InChIKeyYFXRKBHPQNOHDV-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.92
Rot. Bonds2

About 4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one

4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one (PubChem CID 559248) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one
PubChem CID559248
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CC(OC3CCCCO3)C1(C)CC2=O
InChIInChI=1S/C15H24O3/c1-14(2)10-8-12(15(14,3)9-11(10)16)18-13-6-4-5-7-17-13/h10,12-13H,4-9H2,1-3H3
InChIKeyYFXRKBHPQNOHDV-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Ketobornyl acetate
CID 281960
(1R,4R,5R)-5-(beta-D-Glucopyranosyloxy)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54521802
(1S,2R,4S)-1,7,7-Trimethyl-5-oxobicyclo[2.2.1]heptan-2-yl acetate
CID 21140232
[(1S,2S,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
CID 42150261
(1,7,7-Trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate
CID 91017052
(3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 134875515
1,2,6-Trimethyl-11-(oxan-2-yloxy)tricyclo[5.3.1.02,6]undecan-8-one
CID 162416551
2-Bornanone, 5,5-ethylenedioxy-
CID 610828
(1S,4S,5R)-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one
CID 21603975
(1S,4S,5R)-3,3-dimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one
CID 21603976
[(1R,2R,4R)-4,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
CID 102059173
(4,7,7-Trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) acetate
CID 14635295

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one (CID 559248) is 4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one is CC1(C)C2CC(OC3CCCCO3)C1(C)CC2=O.
What is the InChIKey of 4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one?
The InChIKey is YFXRKBHPQNOHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)10-8-12(15(14,3)9-11(10)16)18-13-6-4-5-7-17-13/h10,12-13H,4-9H2,1-3H3.
What are the key properties of 4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one?
4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-5-(oxan-2-yloxy)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 559248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).