(2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal

C26H27N3O4 — CID 102408830

IUPAC(2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal
SMILES[N-]=[N+]=N[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C26H27N3O4/c27-29-28-24(20-31-17-21-10-4-1-5-11-21)26(33-19-23-14-8-3-9-15-23)25(16-30)32-18-22-12-6-2-7-13-22/h1-16,24-26H,17-20H2/t24-,25-,26+/m1/s1
InChIKeyHCYVCIYVSSOEOQ-CYXNTTPDSA-N
MW445.52 g/mol
LogP5.25
Rot. Bonds14

About (2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal

(2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal (PubChem CID 102408830) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal.

Molecular Properties

Compound Name(2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal
PubChem CID102408830
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal
SMILES[N-]=[N+]=N[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C26H27N3O4/c27-29-28-24(20-31-17-21-10-4-1-5-11-21)26(33-19-23-14-8-3-9-15-23)25(16-30)32-18-22-12-6-2-7-13-22/h1-16,24-26H,17-20H2/t24-,25-,26+/m1/s1
InChIKeyHCYVCIYVSSOEOQ-CYXNTTPDSA-N
XLogP5.25
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

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Related Compounds

2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
(2R,3S,4R)-5-azido-2,3,4-tris(phenylmethoxy)pentanal
CID 18654073
[(2R,3R,4S)-4-azido-2,5-bis(phenylmethoxy)-1-trityloxypentan-3-yl]oxymethylbenzene
CID 10996058
[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
CID 10413843
(2S,3R,4S,5R)-2-azido-3,4,6-tris(phenylmethoxy)hexane-1,5-diol
CID 102034824
(2R,3R,4R)-2,3,4-tris(phenylmethoxy)-5-prop-2-enoxypentanal
CID 100963665
(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one
CID 46856229
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal
CID 101049962
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal?
The IUPAC name of (2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal (CID 102408830) is (2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal.
What is the SMILES notation for (2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal?
The canonical SMILES for (2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal is [N-]=[N+]=N[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1.
What is the InChIKey of (2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal?
The InChIKey is HCYVCIYVSSOEOQ-CYXNTTPDSA-N. The full InChI is InChI=1S/C26H27N3O4/c27-29-28-24(20-31-17-21-10-4-1-5-11-21)26(33-19-23-14-8-3-9-15-23)25(16-30)32-18-22-12-6-2-7-13-22/h1-16,24-26H,17-20H2/t24-,25-,26+/m1/s1.
What are the key properties of (2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal?
(2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal has a molecular weight of 445.52 g/mol, XLogP of 5.25, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal is sourced from PubChem (CID 102408830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).