[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate

C27H34O3 — CID 102316941

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate (PubChem CID 102316941) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate
• PubChem CID: 102316941
• Molecular Formula: C27H34O3
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.25
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate
• SMILES: C/C(=C(\C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H34O3/c1-18(2)23-16-15-19(3)17-24(23)30-27(29)25(20(4)21-11-7-5-8-12-21)26(28)22-13-9-6-10-14-22/h5-14,18-19,23-24,26,28H,15-17H2,1-4H3/b25-20+/t19-,23+,24-,26-/m1/s1
• InChIKey: UZPTXPNRUXDKGK-NNTUNXQWSA-N
• XLogP: 6.20
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
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-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate (CID 102316941) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate is C/C(=C(\C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate?

The InChIKey is UZPTXPNRUXDKGK-NNTUNXQWSA-N. The full InChI is InChI=1S/C27H34O3/c1-18(2)23-16-15-19(3)17-24(23)30-27(29)25(20(4)21-11-7-5-8-12-21)26(28)22-13-9-6-10-14-22/h5-14,18-19,23-24,26,28H,15-17H2,1-4H3/b25-20+/t19-,23+,24-,26-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate has a molecular weight of 406.57 g/mol, XLogP of 6.20, 6 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-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate is sourced from PubChem (CID 102316941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).