N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide

C26H35NO4 — CID 137390446

About N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide

N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide (PubChem CID 137390446) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide
• PubChem CID: 137390446
• Molecular Formula: C26H35NO4
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.26
• IUPAC Name: N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide
• SMILES: C[C@H](NC(=O)C[C@@H]1CCC[C@]2(C1)OOC13CC4CC(CC(C4)[C@@H]1O2)C3)c1ccccc1
• InChI: InChI=1S/C26H35NO4/c1-17(21-7-3-2-4-8-21)27-23(28)13-18-6-5-9-26(16-18)29-24-22-11-19-10-20(12-22)15-25(24,14-19)30-31-26/h2-4,7-8,17-20,22,24H,5-6,9-16H2,1H3,(H,27,28)/t17-,18-,19?,20?,22?,24-,25?,26+/m0/s1
• InChIKey: VJOCQRVPFXFUCN-KKIJDZSPSA-N
• XLogP: 5.07
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide?

The IUPAC name of N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide (CID 137390446) is N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide?

The canonical SMILES for N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide is C[C@H](NC(=O)C[C@@H]1CCC[C@]2(C1)OOC13CC4CC(CC(C4)[C@@H]1O2)C3)c1ccccc1.

What is the InChIKey of N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide?

The InChIKey is VJOCQRVPFXFUCN-KKIJDZSPSA-N. The full InChI is InChI=1S/C26H35NO4/c1-17(21-7-3-2-4-8-21)27-23(28)13-18-6-5-9-26(16-18)29-24-22-11-19-10-20(12-22)15-25(24,14-19)30-31-26/h2-4,7-8,17-20,22,24H,5-6,9-16H2,1H3,(H,27,28)/t17-,18-,19?,20?,22?,24-,25?,26+/m0/s1.

What are the key properties of N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide?

N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide has a molecular weight of 425.57 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-phenylethyl]-2-[(1'R,4R,6S)-spiro[2,3,5-trioxatetracyclo[7.3.1.17,11.01,6]tetradecane-4,3'-cyclohexane]-1'-yl]acetamide is sourced from PubChem (CID 137390446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).