(1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane

C13H13N3O4 — CID 23232167

IUPAC(1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
SMILES[N-]=[N+]=NC(O[C@H]1[C@@H]2O[C@@H]2[C@H]2OC[C@H]1O2)c1ccccc1
InChIInChI=1S/C13H13N3O4/c14-16-15-12(7-4-2-1-3-5-7)20-9-8-6-17-13(18-8)11-10(9)19-11/h1-5,8-13H,6H2/t8-,9-,10+,11+,12?,13+/m1/s1
InChIKeyVFSGZMKHUCDVAD-UVHXYFFBSA-N
MW275.26 g/mol
LogP1.90
Rot. Bonds4

About (1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane

(1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane (PubChem CID 23232167) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane.

Molecular Properties

Compound Name(1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
PubChem CID23232167
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
SMILES[N-]=[N+]=NC(O[C@H]1[C@@H]2O[C@@H]2[C@H]2OC[C@H]1O2)c1ccccc1
InChIInChI=1S/C13H13N3O4/c14-16-15-12(7-4-2-1-3-5-7)20-9-8-6-17-13(18-8)11-10(9)19-11/h1-5,8-13H,6H2/t8-,9-,10+,11+,12?,13+/m1/s1
InChIKeyVFSGZMKHUCDVAD-UVHXYFFBSA-N
XLogP1.90
TPSA88.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 140567587
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
(1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 6613207
(R)-phenyl-[(1R,5S,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]methanol
CID 10561656
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[(S)-azido(phenyl)methyl] cyclopentanecarboxylate
CID 157239990
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[[(1R,2S,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-3-ol
CID 122360912
(2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
CID 86712096
1-azidoethylbenzene;rutherfordium
CID 164682977
(1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
CID 11760316

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
The IUPAC name of (1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane (CID 23232167) is (1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane.
What is the SMILES notation for (1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
The canonical SMILES for (1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane is [N-]=[N+]=NC(O[C@H]1[C@@H]2O[C@@H]2[C@H]2OC[C@H]1O2)c1ccccc1.
What is the InChIKey of (1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
The InChIKey is VFSGZMKHUCDVAD-UVHXYFFBSA-N. The full InChI is InChI=1S/C13H13N3O4/c14-16-15-12(7-4-2-1-3-5-7)20-9-8-6-17-13(18-8)11-10(9)19-11/h1-5,8-13H,6H2/t8-,9-,10+,11+,12?,13+/m1/s1.
What are the key properties of (1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
(1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane has a molecular weight of 275.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane is sourced from PubChem (CID 23232167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).