(3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol

C22H32N4O4 — CID 16758488

IUPAC(3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol
SMILESCC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1
InChIInChI=1S/C22H32N4O4/c1-15(2)22(29-12-18-8-6-5-7-9-18)16(3)10-23-30-17(4)19-11-26(25-24-19)20-13-28-14-21(20)27/h5-11,15-17,20-22,27H,12-14H2,1-4H3/b23-10-/t16-,17+,20-,21+,22-/m1/s1
InChIKeyQCRIWDZYVRHGEB-COTWTFIVSA-N
MW416.52 g/mol
LogP3.15
Rot. Bonds10

About (3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol

(3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol (PubChem CID 16758488) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol
PubChem CID16758488
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol
SMILESCC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1
InChIInChI=1S/C22H32N4O4/c1-15(2)22(29-12-18-8-6-5-7-9-18)16(3)10-23-30-17(4)19-11-26(25-24-19)20-13-28-14-21(20)27/h5-11,15-17,20-22,27H,12-14H2,1-4H3/b23-10-/t16-,17+,20-,21+,22-/m1/s1
InChIKeyQCRIWDZYVRHGEB-COTWTFIVSA-N
XLogP3.15
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol?
The IUPAC name of (3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol (CID 16758488) is (3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol?
The canonical SMILES for (3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol is CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1.
What is the InChIKey of (3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol?
The InChIKey is QCRIWDZYVRHGEB-COTWTFIVSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-15(2)22(29-12-18-8-6-5-7-9-18)16(3)10-23-30-17(4)19-11-26(25-24-19)20-13-28-14-21(20)27/h5-11,15-17,20-22,27H,12-14H2,1-4H3/b23-10-/t16-,17+,20-,21+,22-/m1/s1.
What are the key properties of (3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol?
(3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol has a molecular weight of 416.52 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol is sourced from PubChem (CID 16758488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).