(3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

C8H13N3O4 — CID 11053045

IUPAC(3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](CN=[N+]=[N-])OC(O)[C@@H]2O1
InChIInChI=1S/C8H13N3O4/c1-8(2)14-5-4(3-10-11-9)13-7(12)6(5)15-8/h4-7,12H,3H2,1-2H3/t4-,5-,6-,7?/m1/s1
InChIKeyXTPVNCKERFHICU-RKEPMNIXSA-N
MW215.21 g/mol
LogP0.53
Rot. Bonds2

About (3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

(3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (PubChem CID 11053045) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
PubChem CID11053045
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name(3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](CN=[N+]=[N-])OC(O)[C@@H]2O1
InChIInChI=1S/C8H13N3O4/c1-8(2)14-5-4(3-10-11-9)13-7(12)6(5)15-8/h4-7,12H,3H2,1-2H3/t4-,5-,6-,7?/m1/s1
InChIKeyXTPVNCKERFHICU-RKEPMNIXSA-N
XLogP0.53
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (CID 11053045) is (3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@@H](CN=[N+]=[N-])OC(O)[C@@H]2O1.
What is the InChIKey of (3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The InChIKey is XTPVNCKERFHICU-RKEPMNIXSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-8(2)14-5-4(3-10-11-9)13-7(12)6(5)15-8/h4-7,12H,3H2,1-2H3/t4-,5-,6-,7?/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
(3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol has a molecular weight of 215.21 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is sourced from PubChem (CID 11053045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).