4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one

C17H22O2 — CID 561728

IUPAC4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(C)C(OCc1ccccc1)C2=O
InChIInChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)15(14(13)18)19-11-12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3
InChIKeyVBAWCRYJTLGFLE-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.60
Rot. Bonds3

About 4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one

4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one (PubChem CID 561728) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one
PubChem CID561728
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(C)C(OCc1ccccc1)C2=O
InChIInChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)15(14(13)18)19-11-12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3
InChIKeyVBAWCRYJTLGFLE-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isobornyl phenylacetate
CID 3656473
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, 2-benzoate
CID 108314
[(1R,2R,4R)-4,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] benzoate
CID 53990904
Isobornyl benzoate
CID 117336
6-(Benzyloxy)-5-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 376767
(1,3,3-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzoate
CID 356830
(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 146959621
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate
CID 164675055
6-(Benzyloxy)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 376775
7-(Benzyloxy)-8,8-dimethylbicyclo[3.2.1]octan-2-one
CID 376777
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2-fluorobenzoate
CID 2844837
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 4-fluorobenzoate
CID 19132466

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one?
The IUPAC name of 4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one (CID 561728) is 4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(C)C(OCc1ccccc1)C2=O.
What is the InChIKey of 4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one?
The InChIKey is VBAWCRYJTLGFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)15(14(13)18)19-11-12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3.
What are the key properties of 4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one?
4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one has a molecular weight of 258.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-phenylmethoxybicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 561728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).