N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide

C23H33NO6 — CID 134884446

IUPACN-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@H](/[N+]([O-])=C/c3ccc(C(C)(C)C)cc3)[C@H]2O1
InChIInChI=1S/C23H33NO6/c1-21(2,3)15-10-8-14(9-11-15)12-24(25)20-19-18(29-23(6,7)30-19)17(27-20)16-13-26-22(4,5)28-16/h8-12,16-20H,13H2,1-7H3/b24-12-/t16-,17-,18+,19+,20+/m1/s1
InChIKeyQEEGPCIUSAMZFQ-PAYJYMKYSA-N
MW419.52 g/mol
LogP3.31
Rot. Bonds3

About N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide

N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide (PubChem CID 134884446) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide.

Molecular Properties

Compound NameN-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide
PubChem CID134884446
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC NameN-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@H](/[N+]([O-])=C/c3ccc(C(C)(C)C)cc3)[C@H]2O1
InChIInChI=1S/C23H33NO6/c1-21(2,3)15-10-8-14(9-11-15)12-24(25)20-19-18(29-23(6,7)30-19)17(27-20)16-13-26-22(4,5)28-16/h8-12,16-20H,13H2,1-7H3/b24-12-/t16-,17-,18+,19+,20+/m1/s1
InChIKeyQEEGPCIUSAMZFQ-PAYJYMKYSA-N
XLogP3.31
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine 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-[(3aS,4R,6R,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]-1-pyridin-3-ylmethanimine oxide
CID 177473279
N-[(3aS,4S,6R,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]-1-[tert-butyl(diphenyl)silyl]oxymethanimine oxide
CID 177497464
N-[(3aR,4R,6S,6aR)-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]-2-methylpropan-1-imine oxide
CID 101468644
N-[(3aS,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]-2-methylpropan-1-imine oxide
CID 134884377
N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide
CID 134884395
1-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 10690987
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
(3aR,4S,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-ol
CID 12719632
(3aR,4R,6S,6aR)-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-ol
CID 11436871
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-1-naphthalen-1-ylmethanimine oxide
CID 10787880
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
[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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide?
The IUPAC name of N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide (CID 134884446) is N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide.
What is the SMILES notation for N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide?
The canonical SMILES for N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@H](/[N+]([O-])=C/c3ccc(C(C)(C)C)cc3)[C@H]2O1.
What is the InChIKey of N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide?
The InChIKey is QEEGPCIUSAMZFQ-PAYJYMKYSA-N. The full InChI is InChI=1S/C23H33NO6/c1-21(2,3)15-10-8-14(9-11-15)12-24(25)20-19-18(29-23(6,7)30-19)17(27-20)16-13-26-22(4,5)28-16/h8-12,16-20H,13H2,1-7H3/b24-12-/t16-,17-,18+,19+,20+/m1/s1.
What are the key properties of N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide?
N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide has a molecular weight of 419.52 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,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]-1-(4-tert-butylphenyl)methanimine oxide is sourced from PubChem (CID 134884446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).