1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide

C16H21NO5 — CID 10244692

IUPAC1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
SMILESCO[C@H]1O[C@H](/C=[N+](\[O-])Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C16H21NO5/c1-16(2)21-13-12(20-15(19-3)14(13)22-16)10-17(18)9-11-7-5-4-6-8-11/h4-8,10,12-15H,9H2,1-3H3/b17-10-/t12-,13+,14+,15+/m1/s1
InChIKeyGOCQVECKTSSMNH-CGLOGNSJSA-N
MW307.35 g/mol
LogP1.66
Rot. Bonds4

About 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide

1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide (PubChem CID 10244692) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide.

Molecular Properties

Compound Name1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
PubChem CID10244692
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
SMILESCO[C@H]1O[C@H](/C=[N+](\[O-])Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C16H21NO5/c1-16(2)21-13-12(20-15(19-3)14(13)22-16)10-17(18)9-11-7-5-4-6-8-11/h4-8,10,12-15H,9H2,1-3H3/b17-10-/t12-,13+,14+,15+/m1/s1
InChIKeyGOCQVECKTSSMNH-CGLOGNSJSA-N
XLogP1.66
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 42642786
(S,Z)-N-((2,2-dimethyl-1,3-dioxolan-4-yl)methylene)-1-phenylmethanamine oxide
CID 2753972
(Z)-N-Benzyl-1-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-YL)methanimine oxide
CID 10801381
N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 11368337
N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10339695
N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10925711
N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10945271
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
CID 10976959
N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
CID 11195349
N-benzyl-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]methanimine oxide
CID 11337525
N-benzyl-1-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methanimine oxide
CID 12134788
N-benzyl-1-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methanimine oxide
CID 12172766

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide?
The IUPAC name of 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide (CID 10244692) is 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide.
What is the SMILES notation for 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide?
The canonical SMILES for 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide is CO[C@H]1O[C@H](/C=[N+](\[O-])Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide?
The InChIKey is GOCQVECKTSSMNH-CGLOGNSJSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2)21-13-12(20-15(19-3)14(13)22-16)10-17(18)9-11-7-5-4-6-8-11/h4-8,10,12-15H,9H2,1-3H3/b17-10-/t12-,13+,14+,15+/m1/s1.
What are the key properties of 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide?
1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide has a molecular weight of 307.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide is sourced from PubChem (CID 10244692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).