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

C10H15N3O3 — CID 10059542

IUPAC(1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESC=C(C)C[C@H]1C(O)C(N=[N+]=[N-])[C@@H]2OC[C@H]1O2
InChIInChI=1S/C10H15N3O3/c1-5(2)3-6-7-4-15-10(16-7)8(9(6)14)12-13-11/h6-10,14H,1,3-4H2,2H3/t6-,7-,8?,9?,10-/m1/s1
InChIKeyCHPHCKIIAXQQNB-ZDJSQJGASA-N
MW225.25 g/mol
LogP1.36
Rot. Bonds3

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

(1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 10059542) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is (1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID10059542
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name(1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESC=C(C)C[C@H]1C(O)C(N=[N+]=[N-])[C@@H]2OC[C@H]1O2
InChIInChI=1S/C10H15N3O3/c1-5(2)3-6-7-4-15-10(16-7)8(9(6)14)12-13-11/h6-10,14H,1,3-4H2,2H3/t6-,7-,8?,9?,10-/m1/s1
InChIKeyCHPHCKIIAXQQNB-ZDJSQJGASA-N
XLogP1.36
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.36
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

(2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 89316050
(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,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 156777454
[(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate
CID 10491818
(1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 71150297
[(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 71180018
(1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 6613207
(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane
CID 71179724
(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
(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
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 10059542) is (1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is C=C(C)C[C@H]1C(O)C(N=[N+]=[N-])[C@@H]2OC[C@H]1O2.
What is the InChIKey of (1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is CHPHCKIIAXQQNB-ZDJSQJGASA-N. The full InChI is InChI=1S/C10H15N3O3/c1-5(2)3-6-7-4-15-10(16-7)8(9(6)14)12-13-11/h6-10,14H,1,3-4H2,2H3/t6-,7-,8?,9?,10-/m1/s1.
What are the key properties of (1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 225.25 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 10059542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).