(5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one

C17H21NO2 — CID 7305513

IUPAC(5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one
SMILESO=C1C/C(=N\C[C@@H]2CCCO2)C[C@H](c2ccccc2)C1
InChIInChI=1S/C17H21NO2/c19-16-10-14(13-5-2-1-3-6-13)9-15(11-16)18-12-17-7-4-8-20-17/h1-3,5-6,14,17H,4,7-12H2/b18-15-/t14-,17-/m0/s1
InChIKeyCAYGDUOQQSEMFA-NBBDHGDLSA-N
MW271.36 g/mol
LogP3.14
Rot. Bonds3

About (5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one

(5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one (PubChem CID 7305513) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one
PubChem CID7305513
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one
SMILESO=C1C/C(=N\C[C@@H]2CCCO2)C[C@H](c2ccccc2)C1
InChIInChI=1S/C17H21NO2/c19-16-10-14(13-5-2-1-3-6-13)9-15(11-16)18-12-17-7-4-8-20-17/h1-3,5-6,14,17H,4,7-12H2/b18-15-/t14-,17-/m0/s1
InChIKeyCAYGDUOQQSEMFA-NBBDHGDLSA-N
XLogP3.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one with MolForge

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Related Compounds

3-phenyl-5-(2-piperidin-1-ylethylimino)cyclohexan-1-one
CID 123944049
(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one
CID 6935787
1-(oxolan-2-ylmethyl)-4-phenylcyclohexan-1-amine
CID 55096105
(8S)-8-phenylcyclodecane-1,3,6-trione
CID 125480091
5-(4-phenylphenyl)cyclohexane-1,3-dione
CID 53427253
2-[2-(2-chloro-5-phenylcyclohexyl)ethyl]oxolane
CID 65166104
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
2-phenyl-1,3-dioxonane
CID 70602118
3-(oxan-2-ylmethyl)-5,5-diphenylimidazolidine-2,4-dione
CID 43000639
4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid
CID 10308140
(4R,5R)-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 6558529
2-benzyloxepane
CID 14272917

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one?
The IUPAC name of (5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one (CID 7305513) is (5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one.
What is the SMILES notation for (5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one?
The canonical SMILES for (5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one is O=C1C/C(=N\C[C@@H]2CCCO2)C[C@H](c2ccccc2)C1.
What is the InChIKey of (5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one?
The InChIKey is CAYGDUOQQSEMFA-NBBDHGDLSA-N. The full InChI is InChI=1S/C17H21NO2/c19-16-10-14(13-5-2-1-3-6-13)9-15(11-16)18-12-17-7-4-8-20-17/h1-3,5-6,14,17H,4,7-12H2/b18-15-/t14-,17-/m0/s1.
What are the key properties of (5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one?
(5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one has a molecular weight of 271.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[(2S)-oxolan-2-yl]methylimino]-5-phenylcyclohexan-1-one is sourced from PubChem (CID 7305513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).