trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one

C18H18OSe — CID 23254001

IUPACtrans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one
SMILESO=C1CCC[C@H](c2ccccc2)[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C18H18OSe/c19-17-13-7-12-16(14-8-3-1-4-9-14)18(17)20-15-10-5-2-6-11-15/h1-6,8-11,16,18H,7,12-13H2/t16-,18+/m1/s1
InChIKeyQBFYPGUIJSVFMP-AEFFLSMTSA-N
MW329.30 g/mol
LogP3.34
Rot. Bonds3

About trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one

trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one (PubChem CID 23254001) has the molecular formula C18H18OSe and a molecular weight of 329.30 g/mol. Its IUPAC name is trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one
PubChem CID23254001
Molecular FormulaC18H18OSe
Molecular Weight329.30 g/mol
Exact Mass330.05
IUPAC Nametrans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one
SMILESO=C1CCC[C@H](c2ccccc2)[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C18H18OSe/c19-17-13-7-12-16(14-8-3-1-4-9-14)18(17)20-15-10-5-2-6-11-15/h1-6,8-11,16,18H,7,12-13H2/t16-,18+/m1/s1
InChIKeyQBFYPGUIJSVFMP-AEFFLSMTSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-diphenylcycloheptan-1-one;ethane
CID 123156806
(5E)-2-phenylselanylcyclodec-5-en-1-one
CID 117070712
trans-(4R,5R)-4,5-diphenylcycloheptan-1-one
CID 58293688
2,3-diphenylcyclododecane-1,4-dione
CID 101032541
2-methyl-3-phenylcyclopentan-1-one
CID 12573116
7-phenyl-6-phenylselanyl-1,4-dioxaspiro[4.5]decane
CID 74034780
(6S,7R)-2,7-diphenylbicyclo[4.2.0]oct-1-ene
CID 102421677
carbon dioxide;[(1S,2S)-2-methylcyclohexyl]benzene
CID 123742009
(6S,7S)-6-phenyltricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one
CID 11841590
trans-(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylcyclohexan-1-one
CID 101232144
(3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 178143439
(3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one
CID 71565216

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one?
The IUPAC name of trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one (CID 23254001) is trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one?
The canonical SMILES for trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one is O=C1CCC[C@H](c2ccccc2)[C@@H]1[Se]c1ccccc1.
What is the InChIKey of trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one?
The InChIKey is QBFYPGUIJSVFMP-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H18OSe/c19-17-13-7-12-16(14-8-3-1-4-9-14)18(17)20-15-10-5-2-6-11-15/h1-6,8-11,16,18H,7,12-13H2/t16-,18+/m1/s1.
What are the key properties of trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one?
trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one has a molecular weight of 329.30 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one is sourced from PubChem (CID 23254001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).