(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate

C30H47NO3 — CID 3819721

About (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate

(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate (PubChem CID 3819721) has the molecular formula C30H47NO3 and a molecular weight of 469.71 g/mol. Its IUPAC name is (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate.

Molecular Properties

• Compound Name: (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate
• PubChem CID: 3819721
• Molecular Formula: C30H47NO3
• Molecular Weight: 469.71 g/mol
• Exact Mass: 469.36
• IUPAC Name: (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate
• SMILES: CCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC4(CCC(C)CN4)C(C)C32)C1
• InChI: InChI=1S/C30H47NO3/c1-6-26(32)33-21-10-12-28(4)20(15-21)7-8-22-23(28)11-13-29(5)24(22)16-25-27(29)19(3)30(34-25)14-9-18(2)17-31-30/h7,18-19,21-25,27,31H,6,8-17H2,1-5H3
• InChIKey: RRKWIQVQKFFJJW-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.71
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate?

The IUPAC name of (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate (CID 3819721) is (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate.

What is the SMILES notation for (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate?

The canonical SMILES for (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate is CCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC4(CCC(C)CN4)C(C)C32)C1.

What is the InChIKey of (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate?

The InChIKey is RRKWIQVQKFFJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO3/c1-6-26(32)33-21-10-12-28(4)20(15-21)7-8-22-23(28)11-13-29(5)24(22)16-25-27(29)19(3)30(34-25)14-9-18(2)17-31-30/h7,18-19,21-25,27,31H,6,8-17H2,1-5H3.

What are the key properties of (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate?

(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate has a molecular weight of 469.71 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl) propanoate is sourced from PubChem (CID 3819721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).