(3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C7H9N3O3 — CID 101143743

IUPAC(3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILES[N-]=[N+]=N[C@@H]1C=C[C@H]2OCO[C@H]2[C@@H]1O
InChIInChI=1S/C7H9N3O3/c8-10-9-4-1-2-5-7(6(4)11)13-3-12-5/h1-2,4-7,11H,3H2/t4-,5-,6-,7-/m1/s1
InChIKeySOFBGIMJDJOHIG-DBRKOABJSA-N
MW183.17 g/mol
LogP0.34
Rot. Bonds1

About (3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 101143743) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is (3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID101143743
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name(3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILES[N-]=[N+]=N[C@@H]1C=C[C@H]2OCO[C@H]2[C@@H]1O
InChIInChI=1S/C7H9N3O3/c8-10-9-4-1-2-5-7(6(4)11)13-3-12-5/h1-2,4-7,11H,3H2/t4-,5-,6-,7-/m1/s1
InChIKeySOFBGIMJDJOHIG-DBRKOABJSA-N
XLogP0.34
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.34
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

(3aS,4R,5S,7aS)-5-Azido-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxol-4-ol
CID 16213615
(3aS,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10332130
(3aS,4S,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10922828
(3aS,4S,7S,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 44466813
(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-ol
CID 52912530
(3aS,4S,5R,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 102298953
(3aR,4S,5S,7aS)-5-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 130986894
(3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 134984731
(3aR,4R,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 166449074
(3aR,4R,7S,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 166449106
(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 166449116
(3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 166449215

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 101143743) is (3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is [N-]=[N+]=N[C@@H]1C=C[C@H]2OCO[C@H]2[C@@H]1O.
What is the InChIKey of (3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is SOFBGIMJDJOHIG-DBRKOABJSA-N. The full InChI is InChI=1S/C7H9N3O3/c8-10-9-4-1-2-5-7(6(4)11)13-3-12-5/h1-2,4-7,11H,3H2/t4-,5-,6-,7-/m1/s1.
What are the key properties of (3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 183.17 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 101143743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).