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

C27H34O3 — CID 15320016

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 15320016) 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] 2-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate
• PubChem CID: 15320016
• Molecular Formula: C27H34O3
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.25
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate
• SMILES: C=C(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccc(OCC)cc1
• InChI: InChI=1S/C27H34O3/c1-6-29-23-15-13-21(14-16-23)20(3)26(28)30-25-18-19(2)12-17-24(25)27(4,5)22-10-8-7-9-11-22/h7-11,13-16,19,24-25H,3,6,12,17-18H2,1-2,4-5H3/t19-,24-,25-/m1/s1
• InChIKey: GNLORSNTYJZYDA-UKDVSSAZSA-N
• XLogP: 6.42
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate (CID 15320016) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate is C=C(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccc(OCC)cc1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate?

The InChIKey is GNLORSNTYJZYDA-UKDVSSAZSA-N. The full InChI is InChI=1S/C27H34O3/c1-6-29-23-15-13-21(14-16-23)20(3)26(28)30-25-18-19(2)12-17-24(25)27(4,5)22-10-8-7-9-11-22/h7-11,13-16,19,24-25H,3,6,12,17-18H2,1-2,4-5H3/t19-,24-,25-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate?

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 406.57 g/mol, XLogP of 6.42, 7 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] 2-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 15320016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).