[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C23H30O3 — CID 10760622

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H]2C[C@@H]3C=C[C@H]2O3)C1
InChIInChI=1S/C23H30O3/c1-15-9-11-19(23(2,3)16-7-5-4-6-8-16)21(13-15)26-22(24)18-14-17-10-12-20(18)25-17/h4-8,10,12,15,17-21H,9,11,13-14H2,1-3H3/t15-,17+,18+,19-,20-,21-/m1/s1
InChIKeyPYUMSIMHPADOHF-UDBQEWARSA-N
MW354.49 g/mol
LogP4.66
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10760622) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10760622
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H]2C[C@@H]3C=C[C@H]2O3)C1
InChIInChI=1S/C23H30O3/c1-15-9-11-19(23(2,3)16-7-5-4-6-8-16)21(13-15)26-22(24)18-14-17-10-12-20(18)25-17/h4-8,10,12,15,17-21H,9,11,13-14H2,1-3H3/t15-,17+,18+,19-,20-,21-/m1/s1
InChIKeyPYUMSIMHPADOHF-UDBQEWARSA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
CID 11058427
[(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
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 102051706
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250506

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10760622) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H]2C[C@@H]3C=C[C@H]2O3)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PYUMSIMHPADOHF-UDBQEWARSA-N. The full InChI is InChI=1S/C23H30O3/c1-15-9-11-19(23(2,3)16-7-5-4-6-8-16)21(13-15)26-22(24)18-14-17-10-12-20(18)25-17/h4-8,10,12,15,17-21H,9,11,13-14H2,1-3H3/t15-,17+,18+,19-,20-,21-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 354.49 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10760622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).