(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol

C9H15N3O4 — CID 91009900

IUPAC(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CN=[N+]=[N-])C[C@H]2O1
InChIInChI=1S/C9H15N3O4/c1-9(2)15-7-3-6(14-8(7)16-9)5(13)4-11-12-10/h5-8,13H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKeyLVYLBTPCNMTJDG-ULAWRXDQSA-N
MW229.24 g/mol
LogP0.92
Rot. Bonds3

About (1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol

(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol (PubChem CID 91009900) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is (1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
PubChem CID91009900
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CN=[N+]=[N-])C[C@H]2O1
InChIInChI=1S/C9H15N3O4/c1-9(2)15-7-3-6(14-8(7)16-9)5(13)4-11-12-10/h5-8,13H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKeyLVYLBTPCNMTJDG-ULAWRXDQSA-N
XLogP0.92
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.92
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'}

Analyze (1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol with MolForge

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Related Compounds

(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol
CID 118198785
1-[(3aR,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 163503532
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(ethylamino)ethanol
CID 160975367
(3aR,5R,6S,6aR)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 14135311
(2S,3S,5S)-5-[(1R)-2-azido-1-hydroxyethyl]oxolane-2,3-diol
CID 130865556
2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid
CID 71154280
(3aR,5S,6aR)-5-[(2R)-1-fluoropropan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 157100750
[5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 4531301
(1R)-2-azido-1-[(4R,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 10467822
(4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 160625319
[(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate
CID 166173113
(3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid
CID 138675121

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
The IUPAC name of (1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol (CID 91009900) is (1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol.
What is the SMILES notation for (1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
The canonical SMILES for (1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol is CC1(C)O[C@H]2O[C@H]([C@H](O)CN=[N+]=[N-])C[C@H]2O1.
What is the InChIKey of (1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
The InChIKey is LVYLBTPCNMTJDG-ULAWRXDQSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-9(2)15-7-3-6(14-8(7)16-9)5(13)4-11-12-10/h5-8,13H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol?
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol has a molecular weight of 229.24 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol is sourced from PubChem (CID 91009900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).