(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine

C36H45NO3 — CID 155721114

About (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine

(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine (PubChem CID 155721114) has the molecular formula C36H45NO3 and a molecular weight of 539.76 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine
• PubChem CID: 155721114
• Molecular Formula: C36H45NO3
• Molecular Weight: 539.76 g/mol
• Exact Mass: 539.34
• IUPAC Name: (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine
• SMILES: C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1CCC2(CC1)CC2
• InChI: InChI=1S/C36H45NO3/c1-28-34(39-26-31-13-7-3-8-14-31)35(40-27-32-15-9-4-10-16-32)33(38-25-30-11-5-2-6-12-30)24-37(28)23-29-17-19-36(20-18-29)21-22-36/h2-16,28-29,33-35H,17-27H2,1H3/t28-,33+,34-,35-/m1/s1
• InChIKey: QGMIQSDUDZZLKE-JQGOHGDASA-N
• XLogP: 7.42
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.76
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine?

The IUPAC name of (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine (CID 155721114) is (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine.

What is the SMILES notation for (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine?

The canonical SMILES for (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine is C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1CCC2(CC1)CC2.

What is the InChIKey of (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine?

The InChIKey is QGMIQSDUDZZLKE-JQGOHGDASA-N. The full InChI is InChI=1S/C36H45NO3/c1-28-34(39-26-31-13-7-3-8-14-31)35(40-27-32-15-9-4-10-16-32)33(38-25-30-11-5-2-6-12-30)24-37(28)23-29-17-19-36(20-18-29)21-22-36/h2-16,28-29,33-35H,17-27H2,1H3/t28-,33+,34-,35-/m1/s1.

What are the key properties of (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine?

(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine has a molecular weight of 539.76 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine is sourced from PubChem (CID 155721114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).