(5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one

C23H33NO2 — CID 86730048

About (5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one

(5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one (PubChem CID 86730048) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is (5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one.

Molecular Properties

• Compound Name: (5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
• PubChem CID: 86730048
• Molecular Formula: C23H33NO2
• Molecular Weight: 355.52 g/mol
• Exact Mass: 355.25
• IUPAC Name: (5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
• SMILES: CCCCCCC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
• InChI: InChI=1S/C23H33NO2/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-23(15-21)16-26-22(25)24-23/h9-10,14,17,21H,2-8,11-13,15-16H2,1H3,(H,24,25)/t17?,21-,23+/m0/s1
• InChIKey: YWDMQBOJTQAWOO-GCXSUNMLSA-N
• XLogP: 5.51
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.52
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one?

The IUPAC name of (5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one (CID 86730048) is (5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one.

What is the SMILES notation for (5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one?

The canonical SMILES for (5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one is CCCCCCC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1.

What is the InChIKey of (5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one?

The InChIKey is YWDMQBOJTQAWOO-GCXSUNMLSA-N. The full InChI is InChI=1S/C23H33NO2/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-23(15-21)16-26-22(25)24-23/h9-10,14,17,21H,2-8,11-13,15-16H2,1H3,(H,24,25)/t17?,21-,23+/m0/s1.

What are the key properties of (5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one?

(5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one has a molecular weight of 355.52 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one is sourced from PubChem (CID 86730048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).