(1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol

C31H43NO2Se — CID 11991613

About (1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol

(1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol (PubChem CID 11991613) has the molecular formula C31H43NO2Se and a molecular weight of 540.65 g/mol. Its IUPAC name is (1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol
• PubChem CID: 11991613
• Molecular Formula: C31H43NO2Se
• Molecular Weight: 540.65 g/mol
• Exact Mass: 541.25
• IUPAC Name: (1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol
• SMILES: C[C@@H]1CC[C@@H](C(C)(C)N2C[C@H](c3ccccc3)O[C@]3(CCCC[C@@H]3[Se]c3ccccc3)C2)[C@H](O)C1
• InChI: InChI=1S/C31H43NO2Se/c1-23-17-18-26(27(33)20-23)30(2,3)32-21-28(24-12-6-4-7-13-24)34-31(22-32)19-11-10-16-29(31)35-25-14-8-5-9-15-25/h4-9,12-15,23,26-29,33H,10-11,16-22H2,1-3H3/t23-,26-,27-,28-,29+,31-/m1/s1
• InChIKey: ZCGXDUXLMCQIJR-NQEGDIIISA-N
• XLogP: 5.77
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol?

The IUPAC name of (1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol (CID 11991613) is (1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol.

What is the SMILES notation for (1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol?

The canonical SMILES for (1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol is C[C@@H]1CC[C@@H](C(C)(C)N2C[C@H](c3ccccc3)O[C@]3(CCCC[C@@H]3[Se]c3ccccc3)C2)[C@H](O)C1.

What is the InChIKey of (1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol?

The InChIKey is ZCGXDUXLMCQIJR-NQEGDIIISA-N. The full InChI is InChI=1S/C31H43NO2Se/c1-23-17-18-26(27(33)20-23)30(2,3)32-21-28(24-12-6-4-7-13-24)34-31(22-32)19-11-10-16-29(31)35-25-14-8-5-9-15-25/h4-9,12-15,23,26-29,33H,10-11,16-22H2,1-3H3/t23-,26-,27-,28-,29+,31-/m1/s1.

What are the key properties of (1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol?

(1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol has a molecular weight of 540.65 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 11991613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).