[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium

C25H28O — CID 11273869

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](/[O+]=[C-]/C#Cc2ccccc2)C1
InChIInChI=1S/C25H28O/c1-20-16-17-23(25(2,3)22-14-8-5-9-15-22)24(19-20)26-18-10-13-21-11-6-4-7-12-21/h4-9,11-12,14-15,20,23-24H,16-17,19H2,1-3H3/t20-,23-,24-/m1/s1
InChIKeyIWEPZTNTLPSCSG-AGILITTLSA-N
MW344.50 g/mol
LogP5.47
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium (PubChem CID 11273869) has the molecular formula C25H28O and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium
PubChem CID11273869
Molecular FormulaC25H28O
Molecular Weight344.50 g/mol
Exact Mass344.21
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](/[O+]=[C-]/C#Cc2ccccc2)C1
InChIInChI=1S/C25H28O/c1-20-16-17-23(25(2,3)22-14-8-5-9-15-22)24(19-20)26-18-10-13-21-11-6-4-7-12-21/h4-9,11-12,14-15,20,23-24H,16-17,19H2,1-3H3/t20-,23-,24-/m1/s1
InChIKeyIWEPZTNTLPSCSG-AGILITTLSA-N
XLogP5.47
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2R,4R)-2,4-dimethylcyclohexyl]propan-2-ylbenzene
CID 134964067
2-(2,4-dimethylcyclohexyl)propan-2-ylbenzene
CID 134857032
(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 12860618
(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol;hydrate
CID 174940939
2-[(1S,2S,4R)-2-bromo-4-methylcyclohexyl]propan-2-ylbenzene
CID 46737239
(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexane-1-carbaldehyde
CID 10514464
2-(2,5-dimethylcyclohexyl)propan-2-ylbenzene
CID 154060563
chloroform;5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 70236087
carbonochloridic acid;5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 86756445
ethane;2-(2-methoxy-4-methylcyclohexyl)propan-2-ylbenzene
CID 155710062
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium (CID 11273869) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](/[O+]=[C-]/C#Cc2ccccc2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium?
The InChIKey is IWEPZTNTLPSCSG-AGILITTLSA-N. The full InChI is InChI=1S/C25H28O/c1-20-16-17-23(25(2,3)22-14-8-5-9-15-22)24(19-20)26-18-10-13-21-11-6-4-7-12-21/h4-9,11-12,14-15,20,23-24H,16-17,19H2,1-3H3/t20-,23-,24-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium has a molecular weight of 344.50 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]-(3-phenylprop-2-ynylidene)oxidanium is sourced from PubChem (CID 11273869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).