[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate

C36H50O4 — CID 101126341

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
SMILESCOc1c(CC/C=C(\C)CCC(=O)CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)cccc1C(C)C
InChIInChI=1S/C36H50O4/c1-25(2)31-18-12-15-28(35(31)39-7)14-11-13-26(3)19-21-30(37)24-34(38)40-33-23-27(4)20-22-32(33)36(5,6)29-16-9-8-10-17-29/h8-10,12-13,15-18,25,27,32-33H,11,14,19-24H2,1-7H3/b26-13+/t27-,32-,33-/m1/s1
InChIKeyHVWNCDWRKNOFAQ-QRUKFRPJSA-N
MW546.79 g/mol
LogP8.76
Rot. Bonds13

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate (PubChem CID 101126341) has the molecular formula C36H50O4 and a molecular weight of 546.79 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
PubChem CID101126341
Molecular FormulaC36H50O4
Molecular Weight546.79 g/mol
Exact Mass546.37
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
SMILESCOc1c(CC/C=C(\C)CCC(=O)CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)cccc1C(C)C
InChIInChI=1S/C36H50O4/c1-25(2)31-18-12-15-28(35(31)39-7)14-11-13-26(3)19-21-30(37)24-34(38)40-33-23-27(4)20-22-32(33)36(5,6)29-16-9-8-10-17-29/h8-10,12-13,15-18,25,27,32-33H,11,14,19-24H2,1-7H3/b26-13+/t27-,32-,33-/m1/s1
InChIKeyHVWNCDWRKNOFAQ-QRUKFRPJSA-N
XLogP8.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
CID 10736369
ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
CID 101018412
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(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] (3R)-3-phenylbutanoate
CID 134901938
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate
CID 11005301
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
CID 135049705
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(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] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate (CID 101126341) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate is COc1c(CC/C=C(\C)CCC(=O)CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)cccc1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate?
The InChIKey is HVWNCDWRKNOFAQ-QRUKFRPJSA-N. The full InChI is InChI=1S/C36H50O4/c1-25(2)31-18-12-15-28(35(31)39-7)14-11-13-26(3)19-21-30(37)24-34(38)40-33-23-27(4)20-22-32(33)36(5,6)29-16-9-8-10-17-29/h8-10,12-13,15-18,25,27,32-33H,11,14,19-24H2,1-7H3/b26-13+/t27-,32-,33-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate has a molecular weight of 546.79 g/mol, XLogP of 8.76, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate is sourced from PubChem (CID 101126341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).