1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol

C18H28N6O7 — CID 162409844

IUPAC1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](OCc1cn(CC(O)CN=[N+]=[N-])nn1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H28N6O7/c1-17(2)27-9-12(29-17)13-14-15(31-18(3,4)30-14)16(28-13)26-8-10-6-24(23-21-10)7-11(25)5-20-22-19/h6,11-16,25H,5,7-9H2,1-4H3/t11?,12-,13-,14+,15+,16-/m1/s1
InChIKeyYZVDZFABEFQNDD-YOPVGWMHSA-N
MW440.46 g/mol
LogP0.86
Rot. Bonds8

About 1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol

1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol (PubChem CID 162409844) has the molecular formula C18H28N6O7 and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol.

Molecular Properties

Compound Name1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol
PubChem CID162409844
Molecular FormulaC18H28N6O7
Molecular Weight440.46 g/mol
Exact Mass440.20
IUPAC Name1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](OCc1cn(CC(O)CN=[N+]=[N-])nn1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H28N6O7/c1-17(2)27-9-12(29-17)13-14-15(31-18(3,4)30-14)16(28-13)26-8-10-6-24(23-21-10)7-11(25)5-20-22-19/h6,11-16,25H,5,7-9H2,1-4H3/t11?,12-,13-,14+,15+,16-/m1/s1
InChIKeyYZVDZFABEFQNDD-YOPVGWMHSA-N
XLogP0.86
TPSA155.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol with MolForge

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Related Compounds

(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(2,2,2-trifluoroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 102120302
7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
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(2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol
CID 11192762
(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4-[1-(2-methylpropoxy)ethoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 58860262
3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde
CID 139069977
[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methyl acetate
CID 45379336
(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[1-(2-methoxyethoxy)ethoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 58860214
[(3aR,5R,6S,6aR)-6-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 66653374
4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol
CID 159544963
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
2-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]ethanol
CID 101335184

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol?
The IUPAC name of 1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol (CID 162409844) is 1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol.
What is the SMILES notation for 1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol?
The canonical SMILES for 1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol is CC1(C)O[C@@H]2[C@H](O1)[C@H](OCc1cn(CC(O)CN=[N+]=[N-])nn1)O[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol?
The InChIKey is YZVDZFABEFQNDD-YOPVGWMHSA-N. The full InChI is InChI=1S/C18H28N6O7/c1-17(2)27-9-12(29-17)13-14-15(31-18(3,4)30-14)16(28-13)26-8-10-6-24(23-21-10)7-11(25)5-20-22-19/h6,11-16,25H,5,7-9H2,1-4H3/t11?,12-,13-,14+,15+,16-/m1/s1.
What are the key properties of 1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol?
1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol has a molecular weight of 440.46 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]triazol-1-yl]-3-azidopropan-2-ol is sourced from PubChem (CID 162409844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).