[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate

C30H45NO3 — CID 155447783

About [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate (PubChem CID 155447783) has the molecular formula C30H45NO3 and a molecular weight of 467.69 g/mol. Its IUPAC name is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate
• PubChem CID: 155447783
• Molecular Formula: C30H45NO3
• Molecular Weight: 467.69 g/mol
• Exact Mass: 467.34
• IUPAC Name: [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C(C)(C)CCC1CN1C
• InChI: InChI=1S/C30H45NO3/c1-8-9-10-11-22-17-26(32)28(25-16-21(4)12-13-24(25)20(2)3)27(18-22)34-29(33)30(5,6)15-14-23-19-31(23)7/h16-18,23-25,32H,2,8-15,19H2,1,3-7H3/t23?,24-,25+,31?/m0/s1
• InChIKey: KRQYKBGXQUQAEL-NSJZTXQNSA-N
• XLogP: 7.17
• TPSA: 49.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.69
LogP ≤ 5	7.17
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-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate?

The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate (CID 155447783) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate.

What is the SMILES notation for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate?

The canonical SMILES for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C(C)(C)CCC1CN1C.

What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate?

The InChIKey is KRQYKBGXQUQAEL-NSJZTXQNSA-N. The full InChI is InChI=1S/C30H45NO3/c1-8-9-10-11-22-17-26(32)28(25-16-21(4)12-13-24(25)20(2)3)27(18-22)34-29(33)30(5,6)15-14-23-19-31(23)7/h16-18,23-25,32H,2,8-15,19H2,1,3-7H3/t23?,24-,25+,31?/m0/s1.

What are the key properties of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate?

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate has a molecular weight of 467.69 g/mol, XLogP of 7.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate is sourced from PubChem (CID 155447783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).