2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone

C25H34O — CID 158432369

IUPAC2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
SMILESC[C@]12CC3CC(C(=O)CC4CCCCC4)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C25H34O/c1-23-13-20-14-24(16-23,21-10-6-3-7-11-21)18-25(15-20,17-23)22(26)12-19-8-4-2-5-9-19/h3,6-7,10-11,19-20H,2,4-5,8-9,12-18H2,1H3/t20?,23-,24-,25?/m1/s1
InChIKeyQCHHORONRMBJPM-OOTXXQDCSA-N
MW350.55 g/mol
LogP6.45
Rot. Bonds4

About 2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone

2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone (PubChem CID 158432369) has the molecular formula C25H34O and a molecular weight of 350.55 g/mol. Its IUPAC name is 2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
PubChem CID158432369
Molecular FormulaC25H34O
Molecular Weight350.55 g/mol
Exact Mass350.26
IUPAC Name2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
SMILESC[C@]12CC3CC(C(=O)CC4CCCCC4)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C25H34O/c1-23-13-20-14-24(16-23,21-10-6-3-7-11-21)18-25(15-20,17-23)22(26)12-19-8-4-2-5-9-19/h3,6-7,10-11,19-20H,2,4-5,8-9,12-18H2,1H3/t20?,23-,24-,25?/m1/s1
InChIKeyQCHHORONRMBJPM-OOTXXQDCSA-N
XLogP6.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone
CID 159784980
1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]-2-[(2R,4R)-2-methylpiperidin-4-yl]ethanone
CID 162166713
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435862
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432372
1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 157309682
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone
CID 142519878
2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone
CID 114967613
(3R,5R)-N-(3,3-dimethylpiperidin-4-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137436163
(8-amino-5-azatricyclo[4.3.0.01,4]nonan-5-yl)-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]methanone
CID 137436242
2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
CID 157474360

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone (CID 158432369) is 2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone is C[C@]12CC3CC(C(=O)CC4CCCCC4)(C1)C[C@@](c1ccccc1)(C3)C2.
What is the InChIKey of 2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone?
The InChIKey is QCHHORONRMBJPM-OOTXXQDCSA-N. The full InChI is InChI=1S/C25H34O/c1-23-13-20-14-24(16-23,21-10-6-3-7-11-21)18-25(15-20,17-23)22(26)12-19-8-4-2-5-9-19/h3,6-7,10-11,19-20H,2,4-5,8-9,12-18H2,1H3/t20?,23-,24-,25?/m1/s1.
What are the key properties of 2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone?
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone has a molecular weight of 350.55 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone is sourced from PubChem (CID 158432369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).