(3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C9H12N3O3+ — CID 166449215

IUPAC(3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILES[CH2+]C1(C)O[C@@H]2[C@@H](O)[C@@H](N=[N+]=[N-])C=C[C@@H]2O1
InChIInChI=1S/C9H12N3O3/c1-9(2)14-6-4-3-5(11-12-10)7(13)8(6)15-9/h3-8,13H,1H2,2H3/q+1/t5-,6-,7-,8-,9?/m0/s1
InChIKeyWRCNMKDFKZECLR-XSRSDNDWSA-N
MW210.21 g/mol
LogP0.93
Rot. Bonds1

About (3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 166449215) has the molecular formula C9H12N3O3+ and a molecular weight of 210.21 g/mol. Its IUPAC name is (3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID166449215
Molecular FormulaC9H12N3O3+
Molecular Weight210.21 g/mol
Exact Mass210.09
IUPAC Name(3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILES[CH2+]C1(C)O[C@@H]2[C@@H](O)[C@@H](N=[N+]=[N-])C=C[C@@H]2O1
InChIInChI=1S/C9H12N3O3/c1-9(2)14-6-4-3-5(11-12-10)7(13)8(6)15-9/h3-8,13H,1H2,2H3/q+1/t5-,6-,7-,8-,9?/m0/s1
InChIKeyWRCNMKDFKZECLR-XSRSDNDWSA-N
XLogP0.93
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.93
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(3aR,4S,7R,7aS)-7-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11355897
(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,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 101143743
(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,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 139263513
(3aR,4R,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 166449074

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 166449215) is (3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is [CH2+]C1(C)O[C@@H]2[C@@H](O)[C@@H](N=[N+]=[N-])C=C[C@@H]2O1.
What is the InChIKey of (3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is WRCNMKDFKZECLR-XSRSDNDWSA-N. The full InChI is InChI=1S/C9H12N3O3/c1-9(2)14-6-4-3-5(11-12-10)7(13)8(6)15-9/h3-8,13H,1H2,2H3/q+1/t5-,6-,7-,8-,9?/m0/s1.
What are the key properties of (3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 210.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 166449215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).