(2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid

C16H19N3O6 — CID 86712096

IUPAC(2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
SMILESC[C@@H](O[C@H]1[C@H](OCc2ccccc2)C2COC(O2)[C@@H]1N=[N+]=[N-])C(=O)O
InChIInChI=1S/C16H19N3O6/c1-9(15(20)21)24-14-12(18-19-17)16-23-8-11(25-16)13(14)22-7-10-5-3-2-4-6-10/h2-6,9,11-14,16H,7-8H2,1H3,(H,20,21)/t9-,11?,12-,13-,14-,16?/m1/s1
InChIKeyHOEBSDWKLGEGBJ-IRTHXPLJSA-N
MW349.34 g/mol
LogP1.86
Rot. Bonds7

About (2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid

(2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid (PubChem CID 86712096) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is (2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
PubChem CID86712096
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name(2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
SMILESC[C@@H](O[C@H]1[C@H](OCc2ccccc2)C2COC(O2)[C@@H]1N=[N+]=[N-])C(=O)O
InChIInChI=1S/C16H19N3O6/c1-9(15(20)21)24-14-12(18-19-17)16-23-8-11(25-16)13(14)22-7-10-5-3-2-4-6-10/h2-6,9,11-14,16H,7-8H2,1H3,(H,20,21)/t9-,11?,12-,13-,14-,16?/m1/s1
InChIKeyHOEBSDWKLGEGBJ-IRTHXPLJSA-N
XLogP1.86
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.86
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'}

Analyze (2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid with MolForge

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Related Compounds

2-[(4-amino-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid
CID 123463377
[(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 122532646
(1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
CID 11760316
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
(2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11456460
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate
CID 11091170
(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane
CID 71179724
1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one
CID 102192103
(6S,8S,8aR)-7-azido-6-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 174181018

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid?
The IUPAC name of (2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid (CID 86712096) is (2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid is C[C@@H](O[C@H]1[C@H](OCc2ccccc2)C2COC(O2)[C@@H]1N=[N+]=[N-])C(=O)O.
What is the InChIKey of (2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid?
The InChIKey is HOEBSDWKLGEGBJ-IRTHXPLJSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-9(15(20)21)24-14-12(18-19-17)16-23-8-11(25-16)13(14)22-7-10-5-3-2-4-6-10/h2-6,9,11-14,16H,7-8H2,1H3,(H,20,21)/t9-,11?,12-,13-,14-,16?/m1/s1.
What are the key properties of (2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid?
(2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid has a molecular weight of 349.34 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid is sourced from PubChem (CID 86712096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).