[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate

C33H43NO3 — CID 155748637

About [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate

[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate (PubChem CID 155748637) has the molecular formula C33H43NO3 and a molecular weight of 501.71 g/mol. Its IUPAC name is [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate
• PubChem CID: 155748637
• Molecular Formula: C33H43NO3
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.32
• IUPAC Name: [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate
• SMILES: C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=O)CCC1CN1Cc1ccccc1
• InChI: InChI=1S/C33H43NO3/c1-5-6-8-13-26-19-30(35)33(29-18-24(4)14-16-28(29)23(2)3)31(20-26)37-32(36)17-15-27-22-34(27)21-25-11-9-7-10-12-25/h7,9-12,18-20,27-29,35H,2,5-6,8,13-17,21-22H2,1,3-4H3
• InChIKey: SPKDVGWNYCOWKA-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 49.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate?

The IUPAC name of [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate (CID 155748637) is [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate.

What is the SMILES notation for [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate?

The canonical SMILES for [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate is C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=O)CCC1CN1Cc1ccccc1.

What is the InChIKey of [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate?

The InChIKey is SPKDVGWNYCOWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO3/c1-5-6-8-13-26-19-30(35)33(29-18-24(4)14-16-28(29)23(2)3)31(20-26)37-32(36)17-15-27-22-34(27)21-25-11-9-7-10-12-25/h7,9-12,18-20,27-29,35H,2,5-6,8,13-17,21-22H2,1,3-4H3.

What are the key properties of [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate?

[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate has a molecular weight of 501.71 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate is sourced from PubChem (CID 155748637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).