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-benzyltriazole

C18H23N3O4 — CID 24879356

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-benzyltriazole
SMILESCO[C@@H]1O[C@H](Cn2cc(Cc3ccccc3)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H23N3O4/c1-18(2)24-15-14(23-17(22-3)16(15)25-18)11-21-10-13(19-20-21)9-12-7-5-4-6-8-12/h4-8,10,14-17H,9,11H2,1-3H3/t14-,15-,16-,17-/m1/s1
InChIKeyXZFXTEWNRWKWNP-QBPKDAKJSA-N
MW345.40 g/mol
LogP1.76
Rot. Bonds5

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-benzyltriazole

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-benzyltriazole (PubChem CID 24879356) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 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-benzyltriazole.

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-benzyltriazole
PubChem CID24879356
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
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-benzyltriazole
SMILESCO[C@@H]1O[C@H](Cn2cc(Cc3ccccc3)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H23N3O4/c1-18(2)24-15-14(23-17(22-3)16(15)25-18)11-21-10-13(19-20-21)9-12-7-5-4-6-8-12/h4-8,10,14-17H,9,11H2,1-3H3/t14-,15-,16-,17-/m1/s1
InChIKeyXZFXTEWNRWKWNP-QBPKDAKJSA-N
XLogP1.76
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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-benzyltriazole with MolForge

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Related Compounds

[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,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]benzimidazole
CID 101070321
9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343187
[1-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methyl 2-phenylacetate
CID 44592285
6-[[4-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 162407973
(6S)-6-[[4-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 139093510
N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine
CID 134275016
(3aR,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102531037
4-benzyl-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-1,2,4-triazole
CID 22992065
1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine
CID 102145799
1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione
CID 139050538

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-benzyltriazole?
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-benzyltriazole (CID 24879356) 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-benzyltriazole.
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-benzyltriazole?
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-benzyltriazole is CO[C@@H]1O[C@H](Cn2cc(Cc3ccccc3)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-benzyltriazole?
The InChIKey is XZFXTEWNRWKWNP-QBPKDAKJSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2)24-15-14(23-17(22-3)16(15)25-18)11-21-10-13(19-20-21)9-12-7-5-4-6-8-12/h4-8,10,14-17H,9,11H2,1-3H3/t14-,15-,16-,17-/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-benzyltriazole?
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-benzyltriazole has a molecular weight of 345.40 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-benzyltriazole is sourced from PubChem (CID 24879356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).