[(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol

C28H31N3O5 — CID 134936540

IUPAC[(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol
SMILES[N-]=[N+]=N[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]1O[C@H]1CO
InChIInChI=1S/C28H31N3O5/c29-31-30-24(20-33-17-21-10-4-1-5-11-21)26(34-18-22-12-6-2-7-13-22)28(27-25(16-32)36-27)35-19-23-14-8-3-9-15-23/h1-15,24-28,32H,16-20H2/t24-,25+,26-,27-,28+/m1/s1
InChIKeyIVCOFOTXOBAYPT-QLHPUIKHSA-N
MW489.57 g/mol
LogP4.81
Rot. Bonds15

About [(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol

[(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol (PubChem CID 134936540) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is [(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol
PubChem CID134936540
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name[(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol
SMILES[N-]=[N+]=N[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]1O[C@H]1CO
InChIInChI=1S/C28H31N3O5/c29-31-30-24(20-33-17-21-10-4-1-5-11-21)26(34-18-22-12-6-2-7-13-22)28(27-25(16-32)36-27)35-19-23-14-8-3-9-15-23/h1-15,24-28,32H,16-20H2/t24-,25+,26-,27-,28+/m1/s1
InChIKeyIVCOFOTXOBAYPT-QLHPUIKHSA-N
XLogP4.81
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol?
The IUPAC name of [(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol (CID 134936540) is [(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol is [N-]=[N+]=N[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]1O[C@H]1CO.
What is the InChIKey of [(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol?
The InChIKey is IVCOFOTXOBAYPT-QLHPUIKHSA-N. The full InChI is InChI=1S/C28H31N3O5/c29-31-30-24(20-33-17-21-10-4-1-5-11-21)26(34-18-22-12-6-2-7-13-22)28(27-25(16-32)36-27)35-19-23-14-8-3-9-15-23/h1-15,24-28,32H,16-20H2/t24-,25+,26-,27-,28+/m1/s1.
What are the key properties of [(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol?
[(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol has a molecular weight of 489.57 g/mol, XLogP of 4.81, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol is sourced from PubChem (CID 134936540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).