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

C32H41NO4 — CID 155447767

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

(1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate (PubChem CID 155447767) has the molecular formula C32H41NO4 and a molecular weight of 503.68 g/mol. Its IUPAC name is (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate.

Molecular Properties

• Compound Name: (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate
• PubChem CID: 155447767
• Molecular Formula: C32H41NO4
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.30
• IUPAC Name: (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OCC1CN1Cc1ccccc1
• InChI: InChI=1S/C32H41NO4/c1-5-6-8-13-25-17-29(34)31(28-16-23(4)14-15-27(28)22(2)3)30(18-25)37-32(35)36-21-26-20-33(26)19-24-11-9-7-10-12-24/h7,9-12,16-18,26-28,34H,2,5-6,8,13-15,19-21H2,1,3-4H3/t26?,27-,28+,33?/m0/s1
• InChIKey: BFTVBOPOCYAMQF-ILOQJTFPSA-N
• XLogP: 7.54
• TPSA: 58.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate (CID 155447767) is (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate.

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

The canonical SMILES for (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OCC1CN1Cc1ccccc1.

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

The InChIKey is BFTVBOPOCYAMQF-ILOQJTFPSA-N. The full InChI is InChI=1S/C32H41NO4/c1-5-6-8-13-25-17-29(34)31(28-16-23(4)14-15-27(28)22(2)3)30(18-25)37-32(35)36-21-26-20-33(26)19-24-11-9-7-10-12-24/h7,9-12,16-18,26-28,34H,2,5-6,8,13-15,19-21H2,1,3-4H3/t26?,27-,28+,33?/m0/s1.

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

(1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate has a molecular weight of 503.68 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate is sourced from PubChem (CID 155447767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).