[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate

C30H38O2 — CID 11037397

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C=C2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C30H38O2/c1-22-14-19-27(30(2,3)26-12-8-5-9-13-26)28(20-22)32-29(31)21-23-15-17-25(18-16-23)24-10-6-4-7-11-24/h4-13,21-22,25,27-28H,14-20H2,1-3H3/b23-21-/t22-,25?,27-,28-/m1/s1
InChIKeyWMUKUKOMBVNLPG-HQOHWZOFSA-N
MW430.63 g/mol
LogP7.60
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate (PubChem CID 11037397) has the molecular formula C30H38O2 and a molecular weight of 430.63 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate
PubChem CID11037397
Molecular FormulaC30H38O2
Molecular Weight430.63 g/mol
Exact Mass430.29
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C=C2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C30H38O2/c1-22-14-19-27(30(2,3)26-12-8-5-9-13-26)28(20-22)32-29(31)21-23-15-17-25(18-16-23)24-10-6-4-7-11-24/h4-13,21-22,25,27-28H,14-20H2,1-3H3/b23-21-/t22-,25?,27-,28-/m1/s1
InChIKeyWMUKUKOMBVNLPG-HQOHWZOFSA-N
XLogP7.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate with MolForge

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Related Compounds

[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[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
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
CID 134901938
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
CID 135049705

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate (CID 11037397) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C=C2CCC(c3ccccc3)CC2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate?
The InChIKey is WMUKUKOMBVNLPG-HQOHWZOFSA-N. The full InChI is InChI=1S/C30H38O2/c1-22-14-19-27(30(2,3)26-12-8-5-9-13-26)28(20-22)32-29(31)21-23-15-17-25(18-16-23)24-10-6-4-7-11-24/h4-13,21-22,25,27-28H,14-20H2,1-3H3/b23-21-/t22-,25?,27-,28-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate has a molecular weight of 430.63 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate is sourced from PubChem (CID 11037397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).