1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole

C17H27N3O6 — CID 45379337

IUPAC1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole
SMILESCO[C@@H]1O[C@H](Cn2cc(COC3CCCCO3)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H27N3O6/c1-17(2)25-14-12(24-16(21-3)15(14)26-17)9-20-8-11(18-19-20)10-23-13-6-4-5-7-22-13/h8,12-16H,4-7,9-10H2,1-3H3/t12-,13?,14-,15-,16-/m1/s1
InChIKeyKBTPWTVSTNXJID-SLWHIKPQSA-N
MW369.42 g/mol
LogP1.21
Rot. Bonds6

About 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole

1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole (PubChem CID 45379337) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole.

Molecular Properties

Compound Name1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole
PubChem CID45379337
Molecular FormulaC17H27N3O6
Molecular Weight369.42 g/mol
Exact Mass369.19
IUPAC Name1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole
SMILESCO[C@@H]1O[C@H](Cn2cc(COC3CCCCO3)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H27N3O6/c1-17(2)25-14-12(24-16(21-3)15(14)26-17)9-20-8-11(18-19-20)10-23-13-6-4-5-7-22-13/h8,12-16H,4-7,9-10H2,1-3H3/t12-,13?,14-,15-,16-/m1/s1
InChIKeyKBTPWTVSTNXJID-SLWHIKPQSA-N
XLogP1.21
TPSA86.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole?
The IUPAC name of 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole (CID 45379337) is 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole.
What is the SMILES notation for 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole?
The canonical SMILES for 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole is CO[C@@H]1O[C@H](Cn2cc(COC3CCCCO3)nn2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole?
The InChIKey is KBTPWTVSTNXJID-SLWHIKPQSA-N. The full InChI is InChI=1S/C17H27N3O6/c1-17(2)25-14-12(24-16(21-3)15(14)26-17)9-20-8-11(18-19-20)10-23-13-6-4-5-7-22-13/h8,12-16H,4-7,9-10H2,1-3H3/t12-,13?,14-,15-,16-/m1/s1.
What are the key properties of 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole?
1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole has a molecular weight of 369.42 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-(oxan-2-yloxymethyl)triazole is sourced from PubChem (CID 45379337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).