(4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol

C12H15N3O4 — CID 90061342

IUPAC(4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol
SMILES[N-]=[N+]=N[C@@H](CO)[C@H]1OC(c2ccccc2)OC[C@H]1O
InChIInChI=1S/C12H15N3O4/c13-15-14-9(6-16)11-10(17)7-18-12(19-11)8-4-2-1-3-5-8/h1-5,9-12,16-17H,6-7H2/t9-,10+,11+,12?/m0/s1
InChIKeyVIMFPWYNEGFDAE-YZTHKRDXSA-N
MW265.27 g/mol
LogP1.13
Rot. Bonds4

About (4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol

(4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol (PubChem CID 90061342) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol
PubChem CID90061342
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol
SMILES[N-]=[N+]=N[C@@H](CO)[C@H]1OC(c2ccccc2)OC[C@H]1O
InChIInChI=1S/C12H15N3O4/c13-15-14-9(6-16)11-10(17)7-18-12(19-11)8-4-2-1-3-5-8/h1-5,9-12,16-17H,6-7H2/t9-,10+,11+,12?/m0/s1
InChIKeyVIMFPWYNEGFDAE-YZTHKRDXSA-N
XLogP1.13
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 11075553
(2R,4S,5R)-4-[(1R,2R)-2-azido-1-hydroxy-3-phenylmethoxypropyl]-2-phenyl-1,3-dioxan-5-ol
CID 11494738
[(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate
CID 102078206
3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol
CID 160770521
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
(1R,2S)-3-[butyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol
CID 90225375
(3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one
CID 11850624
(2S)-2-amino-3-hydroxy-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propan-1-one
CID 54163037

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol?
The IUPAC name of (4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol (CID 90061342) is (4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol.
What is the SMILES notation for (4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol?
The canonical SMILES for (4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol is [N-]=[N+]=N[C@@H](CO)[C@H]1OC(c2ccccc2)OC[C@H]1O.
What is the InChIKey of (4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol?
The InChIKey is VIMFPWYNEGFDAE-YZTHKRDXSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-15-14-9(6-16)11-10(17)7-18-12(19-11)8-4-2-1-3-5-8/h1-5,9-12,16-17H,6-7H2/t9-,10+,11+,12?/m0/s1.
What are the key properties of (4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol?
(4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol has a molecular weight of 265.27 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol is sourced from PubChem (CID 90061342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).