(3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C16H21N3O4 — CID 14057186

IUPAC(3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC[C@H](N=[N+]=[N-])[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C16H21N3O4/c1-10(18-19-17)12-13(20-9-11-7-5-4-6-8-11)14-15(21-12)23-16(2,3)22-14/h4-8,10,12-15H,9H2,1-3H3/t10-,12+,13+,14+,15+/m0/s1
InChIKeyGSYFVXCBXTTZBQ-URWOTSEESA-N
MW319.36 g/mol
LogP3.15
Rot. Bonds5

About (3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 14057186) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID14057186
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC[C@H](N=[N+]=[N-])[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C16H21N3O4/c1-10(18-19-17)12-13(20-9-11-7-5-4-6-8-11)14-15(21-12)23-16(2,3)22-14/h4-8,10,12-15H,9H2,1-3H3/t10-,12+,13+,14+,15+/m0/s1
InChIKeyGSYFVXCBXTTZBQ-URWOTSEESA-N
XLogP3.15
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.15
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,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 14057186) is (3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is C[C@H](N=[N+]=[N-])[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of (3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is GSYFVXCBXTTZBQ-URWOTSEESA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10(18-19-17)12-13(20-9-11-7-5-4-6-8-11)14-15(21-12)23-16(2,3)22-14/h4-8,10,12-15H,9H2,1-3H3/t10-,12+,13+,14+,15+/m0/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 319.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 14057186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).