[(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium

C22H30NO2+ — CID 164732578

IUPAC[(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium
SMILESCCC(=O)C(C[C@H]([C@H](C)O)[NH+](C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29NO2/c1-5-21(25)22(18-12-8-6-9-13-18,19-14-10-7-11-15-19)16-20(17(2)24)23(3)4/h6-15,17,20,24H,5,16H2,1-4H3/p+1/t17-,20+/m0/s1
InChIKeyKYKRJLOBHCBIFL-FXAWDEMLSA-O
MW340.49 g/mol
LogP2.24
Rot. Bonds8

About [(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium

[(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium (PubChem CID 164732578) has the molecular formula C22H30NO2+ and a molecular weight of 340.49 g/mol. Its IUPAC name is [(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium.

Molecular Properties

Compound Name[(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium
PubChem CID164732578
Molecular FormulaC22H30NO2+
Molecular Weight340.49 g/mol
Exact Mass340.23
IUPAC Name[(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium
SMILESCCC(=O)C(C[C@H]([C@H](C)O)[NH+](C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29NO2/c1-5-21(25)22(18-12-8-6-9-13-18,19-14-10-7-11-15-19)16-20(17(2)24)23(3)4/h6-15,17,20,24H,5,16H2,1-4H3/p+1/t17-,20+/m0/s1
InChIKeyKYKRJLOBHCBIFL-FXAWDEMLSA-O
XLogP2.24
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl-[(4S)-2-methyl-7-oxo-6,6-diphenylnonan-4-yl]azanium
CID 164732553
(6R)-6-(methylamino)-4,4-diphenylheptan-3-one
CID 131842164
6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide
CID 171389978
6-(dimethylamino)-4,4-diphenylheptan-3-one;ethane
CID 144673539
N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide
CID 610077
(3R)-3-(dimethylamino)-6-oxo-5,5-diphenyloctanoic acid
CID 154665813
6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride
CID 122684376
6-morpholin-4-yl-4,4-diphenylheptan-3-one
CID 10089
(4R)-4-(dimethylamino)-7-oxo-6,6-diphenylnonanoic acid
CID 164732652
(4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one
CID 164732602
6-oxo-5,5-diphenyloctanoic acid
CID 19981505
4-ethyl-4-phenylhexan-3-one
CID 63083231

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium?
The IUPAC name of [(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium (CID 164732578) is [(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium.
What is the SMILES notation for [(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium?
The canonical SMILES for [(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium is CCC(=O)C(C[C@H]([C@H](C)O)[NH+](C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium?
The InChIKey is KYKRJLOBHCBIFL-FXAWDEMLSA-O. The full InChI is InChI=1S/C22H29NO2/c1-5-21(25)22(18-12-8-6-9-13-18,19-14-10-7-11-15-19)16-20(17(2)24)23(3)4/h6-15,17,20,24H,5,16H2,1-4H3/p+1/t17-,20+/m0/s1.
What are the key properties of [(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium?
[(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium has a molecular weight of 340.49 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-hydroxy-6-oxo-5,5-diphenyloctan-3-yl]-dimethylazanium is sourced from PubChem (CID 164732578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).