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

C18H24N2O6 — CID 177473279

IUPACN-[(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
SMILESCC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@@H](/[N+]([O-])=C/c3cccnc3)[C@H]2O1
InChIInChI=1S/C18H24N2O6/c1-17(2)22-10-12(24-17)13-14-15(26-18(3,4)25-14)16(23-13)20(21)9-11-6-5-7-19-8-11/h5-9,12-16H,10H2,1-4H3/b20-9-/t12-,13+,14-,15-,16+/m0/s1
InChIKeyQEJGZKKMLQCFRU-SEBPQCHPSA-N
MW364.40 g/mol
LogP1.41
Rot. Bonds3

About 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

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 (PubChem CID 177473279) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID177473279
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC NameN-[(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
SMILESCC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@@H](/[N+]([O-])=C/c3cccnc3)[C@H]2O1
InChIInChI=1S/C18H24N2O6/c1-17(2)22-10-12(24-17)13-14-15(26-18(3,4)25-14)16(23-13)20(21)9-11-6-5-7-19-8-11/h5-9,12-16H,10H2,1-4H3/b20-9-/t12-,13+,14-,15-,16+/m0/s1
InChIKeyQEJGZKKMLQCFRU-SEBPQCHPSA-N
XLogP1.41
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,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 with MolForge

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Related Compounds

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
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,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide
CID 134884395
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
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
(2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol
CID 101490584
(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
2-[(3aR,4S,6aS)-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]-1H-pyrrole
CID 10244821
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@@H](/[N+]([O-])=C/c3cccnc3)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is QEJGZKKMLQCFRU-SEBPQCHPSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-17(2)22-10-12(24-17)13-14-15(26-18(3,4)25-14)16(23-13)20(21)9-11-6-5-7-19-8-11/h5-9,12-16H,10H2,1-4H3/b20-9-/t12-,13+,14-,15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 364.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177473279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).