(2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide

C25H31NO5 — CID 11144366

IUPAC(2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide
SMILESC=C[C@@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@H]1[C@@H](/C=[N+](\C)[O-])OCc1ccccc1
InChIInChI=1S/C25H31NO5/c1-5-21(28-17-19-12-8-6-9-13-19)23-24(31-25(2,3)30-23)22(16-26(4)27)29-18-20-14-10-7-11-15-20/h5-16,21-24H,1,17-18H2,2-4H3/b26-16+/t21-,22-,23-,24+/m1/s1
InChIKeyIMTSFSQITAFGBR-IDENVXTESA-N
MW425.53 g/mol
LogP4.07
Rot. Bonds10

About (2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide

(2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide (PubChem CID 11144366) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide.

Molecular Properties

Compound Name(2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide
PubChem CID11144366
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name(2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide
SMILESC=C[C@@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@H]1[C@@H](/C=[N+](\C)[O-])OCc1ccccc1
InChIInChI=1S/C25H31NO5/c1-5-21(28-17-19-12-8-6-9-13-19)23-24(31-25(2,3)30-23)22(16-26(4)27)29-18-20-14-10-7-11-15-20/h5-16,21-24H,1,17-18H2,2-4H3/b26-16+/t21-,22-,23-,24+/m1/s1
InChIKeyIMTSFSQITAFGBR-IDENVXTESA-N
XLogP4.07
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine 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

(2r,3r,4r)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 11350584
[(2R,3S,6R)-3-acetyloxy-6-[2-[(E)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 9556094
[(2S,3S,6R)-3-acetyloxy-6-[(2Z)-2-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]iminoethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758404
[(2S,3S,6R)-3-acetyloxy-6-[2-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758484
(Z)-N-[[(3aR,5R,6S,6aR)-6-(Benzyloxy)-2,2-dimethyl-6-(trifluoromethyl)-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylene]-1-phenylmethanamine oxide
CID 145865614
Mveveebnmblbjg-pmacekpbsa-
CID 10860732
(4R-trans)-(+)-4,5-Bis[(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 6991727
(3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
CID 11208717
(2s,3s,4s)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 46188976
(2r,3s,4s)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 90180939
(2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 135014117
(3R,4R)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
CID 135019297

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide?
The IUPAC name of (2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide (CID 11144366) is (2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide.
What is the SMILES notation for (2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide?
The canonical SMILES for (2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide is C=C[C@@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@H]1[C@@H](/C=[N+](\C)[O-])OCc1ccccc1.
What is the InChIKey of (2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide?
The InChIKey is IMTSFSQITAFGBR-IDENVXTESA-N. The full InChI is InChI=1S/C25H31NO5/c1-5-21(28-17-19-12-8-6-9-13-19)23-24(31-25(2,3)30-23)22(16-26(4)27)29-18-20-14-10-7-11-15-20/h5-16,21-24H,1,17-18H2,2-4H3/b26-16+/t21-,22-,23-,24+/m1/s1.
What are the key properties of (2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide?
(2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide has a molecular weight of 425.53 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide is sourced from PubChem (CID 11144366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).