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

C24H30O5 — CID 11269534

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H](O)CC(=O)c2ccco2)C1
InChIInChI=1S/C24H30O5/c1-16-11-12-18(24(2,3)17-8-5-4-6-9-17)22(14-16)29-23(27)20(26)15-19(25)21-10-7-13-28-21/h4-10,13,16,18,20,22,26H,11-12,14-15H2,1-3H3/t16-,18-,20+,22-/m1/s1
InChIKeyZVXOYIPAKWTWEN-UYKQMDHISA-N
MW398.50 g/mol
LogP4.54
Rot. Bonds7

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate (PubChem CID 11269534) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate
PubChem CID11269534
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H](O)CC(=O)c2ccco2)C1
InChIInChI=1S/C24H30O5/c1-16-11-12-18(24(2,3)17-8-5-4-6-9-17)22(14-16)29-23(27)20(26)15-19(25)21-10-7-13-28-21/h4-10,13,16,18,20,22,26H,11-12,14-15H2,1-3H3/t16-,18-,20+,22-/m1/s1
InChIKeyZVXOYIPAKWTWEN-UYKQMDHISA-N
XLogP4.54
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 102275115
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate
CID 101422158
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate
CID 5255286
[(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-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] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate
CID 14656402

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate (CID 11269534) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H](O)CC(=O)c2ccco2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate?
The InChIKey is ZVXOYIPAKWTWEN-UYKQMDHISA-N. The full InChI is InChI=1S/C24H30O5/c1-16-11-12-18(24(2,3)17-8-5-4-6-9-17)22(14-16)29-23(27)20(26)15-19(25)21-10-7-13-28-21/h4-10,13,16,18,20,22,26H,11-12,14-15H2,1-3H3/t16-,18-,20+,22-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate has a molecular weight of 398.50 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 11269534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).