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

C16H20N2O4 — CID 101070321

IUPAC1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]benzimidazole
SMILESCO[C@@H]1O[C@H](Cn2cnc3ccccc32)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H20N2O4/c1-16(2)21-13-12(20-15(19-3)14(13)22-16)8-18-9-17-10-6-4-5-7-11(10)18/h4-7,9,12-15H,8H2,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKeyIRSPRVAPKMOMSY-KBUPBQIOSA-N
MW304.35 g/mol
LogP1.93
Rot. Bonds3

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]benzimidazole

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 (PubChem CID 101070321) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 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]benzimidazole.

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]benzimidazole
PubChem CID101070321
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
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]benzimidazole
SMILESCO[C@@H]1O[C@H](Cn2cnc3ccccc32)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H20N2O4/c1-16(2)21-13-12(20-15(19-3)14(13)22-16)8-18-9-17-10-6-4-5-7-11(10)18/h4-7,9,12-15H,8H2,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKeyIRSPRVAPKMOMSY-KBUPBQIOSA-N
XLogP1.93
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]benzimidazole 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]-4-benzyltriazole
CID 24879356
(3aS,6R,6aR)-6-(chloromethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 70023469
[(3aR,4R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 129137009
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
(4R,7R)-6-[[diethyl(phenyl)silyl]methyl]-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 164671256
(3aR,4S,6S,7S,7aR)-7-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 165072117
1-(1,3-dioxolan-4-ylmethyl)benzimidazole
CID 58743711
(3aR,4S,7R,7aS)-4-(iodomethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 122233267
[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
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
bis(1-butylbenzimidazole);ethane
CID 142164287
1-(phenylsulfanylmethyl)benzimidazole
CID 1042754

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]benzimidazole?
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]benzimidazole (CID 101070321) 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]benzimidazole.
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]benzimidazole?
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]benzimidazole is CO[C@@H]1O[C@H](Cn2cnc3ccccc32)[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]benzimidazole?
The InChIKey is IRSPRVAPKMOMSY-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2)21-13-12(20-15(19-3)14(13)22-16)8-18-9-17-10-6-4-5-7-11(10)18/h4-7,9,12-15H,8H2,1-3H3/t12-,13-,14-,15-/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]benzimidazole?
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 has a molecular weight of 304.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]benzimidazole is sourced from PubChem (CID 101070321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).