1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole

C37H53N3O5 — CID 171353173

IUPAC1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole
SMILESCCOC1C[C@H](CCCCOCc2ccccc2)O[C@H](Cn2cc([C@@H]3CCC[C@H](CCCCOCc4ccccc4)O3)nn2)C1
InChIInChI=1S/C37H53N3O5/c1-2-43-34-24-33(19-10-12-23-42-29-31-16-7-4-8-17-31)44-35(25-34)26-40-27-36(38-39-40)37-21-13-20-32(45-37)18-9-11-22-41-28-30-14-5-3-6-15-30/h3-8,14-17,27,32-35,37H,2,9-13,18-26,28-29H2,1H3/t32-,33-,34?,35-,37-/m0/s1
InChIKeyKVQWQOVAYOKCJB-RYBRYFIRSA-N
MW619.85 g/mol
LogP7.62
Rot. Bonds19

About 1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole

1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole (PubChem CID 171353173) has the molecular formula C37H53N3O5 and a molecular weight of 619.85 g/mol. Its IUPAC name is 1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole.

Molecular Properties

Compound Name1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole
PubChem CID171353173
Molecular FormulaC37H53N3O5
Molecular Weight619.85 g/mol
Exact Mass619.40
IUPAC Name1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole
SMILESCCOC1C[C@H](CCCCOCc2ccccc2)O[C@H](Cn2cc([C@@H]3CCC[C@H](CCCCOCc4ccccc4)O3)nn2)C1
InChIInChI=1S/C37H53N3O5/c1-2-43-34-24-33(19-10-12-23-42-29-31-16-7-4-8-17-31)44-35(25-34)26-40-27-36(38-39-40)37-21-13-20-32(45-37)18-9-11-22-41-28-30-14-5-3-6-15-30/h3-8,14-17,27,32-35,37H,2,9-13,18-26,28-29H2,1H3/t32-,33-,34?,35-,37-/m0/s1
InChIKeyKVQWQOVAYOKCJB-RYBRYFIRSA-N
XLogP7.62
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole?
The IUPAC name of 1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole (CID 171353173) is 1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole.
What is the SMILES notation for 1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole?
The canonical SMILES for 1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole is CCOC1C[C@H](CCCCOCc2ccccc2)O[C@H](Cn2cc([C@@H]3CCC[C@H](CCCCOCc4ccccc4)O3)nn2)C1.
What is the InChIKey of 1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole?
The InChIKey is KVQWQOVAYOKCJB-RYBRYFIRSA-N. The full InChI is InChI=1S/C37H53N3O5/c1-2-43-34-24-33(19-10-12-23-42-29-31-16-7-4-8-17-31)44-35(25-34)26-40-27-36(38-39-40)37-21-13-20-32(45-37)18-9-11-22-41-28-30-14-5-3-6-15-30/h3-8,14-17,27,32-35,37H,2,9-13,18-26,28-29H2,1H3/t32-,33-,34?,35-,37-/m0/s1.
What are the key properties of 1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole?
1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole has a molecular weight of 619.85 g/mol, XLogP of 7.62, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole is sourced from PubChem (CID 171353173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).