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

C9H15N3O4 — CID 10988037

IUPAC(3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C9H15N3O4/c1-9(2)15-6-5(4-11-12-10)14-8(13-3)7(6)16-9/h5-8H,4H2,1-3H3/t5-,6-,7-,8-/m1/s1
InChIKeyUBIJKPHBWCBYHF-WCTZXXKLSA-N
MW229.24 g/mol
LogP1.19
Rot. Bonds3

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

(3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 10988037) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID10988037
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name(3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C9H15N3O4/c1-9(2)15-6-5(4-11-12-10)14-8(13-3)7(6)16-9/h5-8H,4H2,1-3H3/t5-,6-,7-,8-/m1/s1
InChIKeyUBIJKPHBWCBYHF-WCTZXXKLSA-N
XLogP1.19
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.19
H-Bond Donors ≤ 50
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,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 10988037) is (3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is UBIJKPHBWCBYHF-WCTZXXKLSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-9(2)15-6-5(4-11-12-10)14-8(13-3)7(6)16-9/h5-8H,4H2,1-3H3/t5-,6-,7-,8-/m1/s1.
What are the key properties of (3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 229.24 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 10988037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).