[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate

C28H42O3 — CID 101099377

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H]2OC23CCC(C(C)(C)C)CC3)C1
InChIInChI=1S/C28H42O3/c1-19-12-13-22(27(5,6)21-10-8-7-9-11-21)23(18-19)30-25(29)24-28(31-24)16-14-20(15-17-28)26(2,3)4/h7-11,19-20,22-24H,12-18H2,1-6H3/t19-,20?,22-,23-,24+,28?/m1/s1
InChIKeyKTYPZJGSGMERLA-YPGLIIPNSA-N
MW426.64 g/mol
LogP6.69
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate (PubChem CID 101099377) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate
PubChem CID101099377
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H]2OC23CCC(C(C)(C)C)CC3)C1
InChIInChI=1S/C28H42O3/c1-19-12-13-22(27(5,6)21-10-8-7-9-11-21)23(18-19)30-25(29)24-28(31-24)16-14-20(15-17-28)26(2,3)4/h7-11,19-20,22-24H,12-18H2,1-6H3/t19-,20?,22-,23-,24+,28?/m1/s1
InChIKeyKTYPZJGSGMERLA-YPGLIIPNSA-N
XLogP6.69
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(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] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(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-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
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
CID 135049705
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
CID 11058427

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate (CID 101099377) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H]2OC23CCC(C(C)(C)C)CC3)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate?
The InChIKey is KTYPZJGSGMERLA-YPGLIIPNSA-N. The full InChI is InChI=1S/C28H42O3/c1-19-12-13-22(27(5,6)21-10-8-7-9-11-21)23(18-19)30-25(29)24-28(31-24)16-14-20(15-17-28)26(2,3)4/h7-11,19-20,22-24H,12-18H2,1-6H3/t19-,20?,22-,23-,24+,28?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate has a molecular weight of 426.64 g/mol, XLogP of 6.69, 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] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 101099377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).