(2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C9H13N3O3 — CID 89316050

IUPAC(2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESC/C=C/[C@@H]1C2CO[C@H](O2)C(N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C9H13N3O3/c1-2-3-5-6-4-14-9(15-6)7(8(5)13)11-12-10/h2-3,5-9,13H,4H2,1H3/b3-2+/t5-,6?,7?,8-,9-/m1/s1
InChIKeyMPMUZCNAOJSYTL-PLEJHJHZSA-N
MW211.22 g/mol
LogP0.97
Rot. Bonds2

About (2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol

(2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 89316050) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID89316050
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name(2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESC/C=C/[C@@H]1C2CO[C@H](O2)C(N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C9H13N3O3/c1-2-3-5-6-4-14-9(15-6)7(8(5)13)11-12-10/h2-3,5-9,13H,4H2,1H3/b3-2+/t5-,6?,7?,8-,9-/m1/s1
InChIKeyMPMUZCNAOJSYTL-PLEJHJHZSA-N
XLogP0.97
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10059542
(1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 156777454
(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
CID 12904933
(1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 140547975
(1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 71150297
[(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate
CID 10491818
(1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 6613207
(2S,3R,5R)-2-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 167566265
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane
CID 71179724
[(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate
CID 46223400
(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol
CID 90147876

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 89316050) is (2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol is C/C=C/[C@@H]1C2CO[C@H](O2)C(N=[N+]=[N-])[C@@H]1O.
What is the InChIKey of (2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is MPMUZCNAOJSYTL-PLEJHJHZSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-3-5-6-4-14-9(15-6)7(8(5)13)11-12-10/h2-3,5-9,13H,4H2,1H3/b3-2+/t5-,6?,7?,8-,9-/m1/s1.
What are the key properties of (2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 211.22 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 89316050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).