[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate

C27H34O3 — CID 102275115

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate
SMILESC=C(C[C@@H](O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34O3/c1-19-15-16-23(27(3,4)22-13-9-6-10-14-22)25(17-19)30-26(29)24(28)18-20(2)21-11-7-5-8-12-21/h5-14,19,23-25,28H,2,15-18H2,1,3-4H3/t19-,23-,24-,25-/m1/s1
InChIKeyUIBBVYIMYLDEMC-NTMFSWBNSA-N
MW406.57 g/mol
LogP5.78
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate (PubChem CID 102275115) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate
PubChem CID102275115
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate
SMILESC=C(C[C@@H](O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34O3/c1-19-15-16-23(27(3,4)22-13-9-6-10-14-22)25(17-19)30-26(29)24(28)18-20(2)21-11-7-5-8-12-21/h5-14,19,23-25,28H,2,15-18H2,1,3-4H3/t19-,23-,24-,25-/m1/s1
InChIKeyUIBBVYIMYLDEMC-NTMFSWBNSA-N
XLogP5.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate
CID 11269534
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 4,4,4-trichloro-3-hydroxy-2-methylidenebutanoate
CID 10478008
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626
[(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
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 11069876
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
CID 134901938
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate
CID 5255286
[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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate (CID 102275115) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate is C=C(C[C@@H](O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate?
The InChIKey is UIBBVYIMYLDEMC-NTMFSWBNSA-N. The full InChI is InChI=1S/C27H34O3/c1-19-15-16-23(27(3,4)22-13-9-6-10-14-22)25(17-19)30-26(29)24(28)18-20(2)21-11-7-5-8-12-21/h5-14,19,23-25,28H,2,15-18H2,1,3-4H3/t19-,23-,24-,25-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate has a molecular weight of 406.57 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 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)-2-hydroxy-4-phenylpent-4-enoate is sourced from PubChem (CID 102275115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).