(1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one

C16H20OSe — CID 11404028

IUPAC(1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C[Se]c1ccccc1)C(=O)C2
InChIInChI=1S/C16H20OSe/c1-15(2)12-8-9-16(15,14(17)10-12)11-18-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyJSONHYSCLGJUCK-MLGOLLRUSA-N
MW307.29 g/mol
LogP2.83
Rot. Bonds3

About (1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one

(1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 11404028) has the molecular formula C16H20OSe and a molecular weight of 307.29 g/mol. Its IUPAC name is (1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID11404028
Molecular FormulaC16H20OSe
Molecular Weight307.29 g/mol
Exact Mass308.07
IUPAC Name(1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C[Se]c1ccccc1)C(=O)C2
InChIInChI=1S/C16H20OSe/c1-15(2)12-8-9-16(15,14(17)10-12)11-18-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyJSONHYSCLGJUCK-MLGOLLRUSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174371835
(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one
CID 121356054
1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide
CID 6546468
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 23114472
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
(2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 146423125
7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 51121904
7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
CID 58100465
7,7-dimethyl-1-(2-methylpropoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174300096

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one (CID 11404028) is (1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(C[Se]c1ccccc1)C(=O)C2.
What is the InChIKey of (1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is JSONHYSCLGJUCK-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H20OSe/c1-15(2)12-8-9-16(15,14(17)10-12)11-18-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3/t12-,16-/m1/s1.
What are the key properties of (1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one?
(1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 307.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 11404028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).