N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide

C14H17NO4 — CID 134884395

IUPACN-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide
SMILESCC1(C)O[C@@H]2COC(/[N+]([O-])=C/c3ccccc3)[C@@H]2O1
InChIInChI=1S/C14H17NO4/c1-14(2)18-11-9-17-13(12(11)19-14)15(16)8-10-6-4-3-5-7-10/h3-8,11-13H,9H2,1-2H3/b15-8-/t11-,12-,13?/m1/s1
InChIKeyQRKRYKTZTAUPCO-JIUFNNSRSA-N
MW263.29 g/mol
LogP1.49
Rot. Bonds2

About N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide

N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide (PubChem CID 134884395) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide
PubChem CID134884395
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC NameN-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide
SMILESCC1(C)O[C@@H]2COC(/[N+]([O-])=C/c3ccccc3)[C@@H]2O1
InChIInChI=1S/C14H17NO4/c1-14(2)18-11-9-17-13(12(11)19-14)15(16)8-10-6-4-3-5-7-10/h3-8,11-13H,9H2,1-2H3/b15-8-/t11-,12-,13?/m1/s1
InChIKeyQRKRYKTZTAUPCO-JIUFNNSRSA-N
XLogP1.49
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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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-[(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
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
N-[(3aS,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylhydroxylamine
CID 102396158
(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101180794
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
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,6S,7S,7aS)-7-iodo-2,2-dimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101171900
(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130231338
2-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole
CID 71604947
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

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide?
The IUPAC name of N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide (CID 134884395) is N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide is CC1(C)O[C@@H]2COC(/[N+]([O-])=C/c3ccccc3)[C@@H]2O1.
What is the InChIKey of N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide?
The InChIKey is QRKRYKTZTAUPCO-JIUFNNSRSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2)18-11-9-17-13(12(11)19-14)15(16)8-10-6-4-3-5-7-10/h3-8,11-13H,9H2,1-2H3/b15-8-/t11-,12-,13?/m1/s1.
What are the key properties of N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide?
N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide has a molecular weight of 263.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-phenylmethanimine oxide is sourced from PubChem (CID 134884395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).