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-phenylmethoxyethanimine oxide

C21H29NO7 — CID 134884113

IUPACN-[(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-phenylmethoxyethanimine oxide
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC(/[N+]([O-])=C/COCc3ccccc3)[C@H]2O1
InChIInChI=1S/C21H29NO7/c1-20(2)25-13-15(27-20)16-17-18(29-21(3,4)28-17)19(26-16)22(23)10-11-24-12-14-8-6-5-7-9-14/h5-10,15-19H,11-13H2,1-4H3/b22-10-/t15-,16-,17+,18+,19?/m1/s1
InChIKeyYSUSSBKQPBBKRD-INGARXDRSA-N
MW407.46 g/mol
LogP2.18
Rot. Bonds6

About 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-phenylmethoxyethanimine oxide

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-phenylmethoxyethanimine oxide (PubChem CID 134884113) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is 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-phenylmethoxyethanimine oxide.

Molecular Properties

Compound NameN-[(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-phenylmethoxyethanimine oxide
PubChem CID134884113
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC NameN-[(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-phenylmethoxyethanimine oxide
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC(/[N+]([O-])=C/COCc3ccccc3)[C@H]2O1
InChIInChI=1S/C21H29NO7/c1-20(2)25-13-15(27-20)16-17-18(29-21(3,4)28-17)19(26-16)22(23)10-11-24-12-14-8-6-5-7-9-14/h5-10,15-19H,11-13H2,1-4H3/b22-10-/t15-,16-,17+,18+,19?/m1/s1
InChIKeyYSUSSBKQPBBKRD-INGARXDRSA-N
XLogP2.18
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,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-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

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-phenylmethanimine oxide
CID 11451336
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-phenylmethanimine oxide
CID 134851356
N-[[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1-phenylmethanimine oxide
CID 134851525
N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanimine oxide
CID 134876636
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]-1-phenylmethanimine oxide
CID 134884509
(3aS,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 134996987
(3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 134997108
N-[(3aS,4R,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-methoxyphenyl)methanimine oxide
CID 135077343
N-[(3aS,4R,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-phenylmethanimine oxide
CID 135078466
(3aR,5R,6S,6aR)-5-[(1R)-2-isocyano-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 56609441
(3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]
CID 67918250
(E)-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]-3-phenylprop-2-en-1-imine oxide
CID 10786566

Frequently Asked Questions

What is the IUPAC name of 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-phenylmethoxyethanimine oxide?
The IUPAC name of 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-phenylmethoxyethanimine oxide (CID 134884113) is 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-phenylmethoxyethanimine oxide.
What is the SMILES notation for 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-phenylmethoxyethanimine oxide?
The canonical SMILES for 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-phenylmethoxyethanimine oxide is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC(/[N+]([O-])=C/COCc3ccccc3)[C@H]2O1.
What is the InChIKey of 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-phenylmethoxyethanimine oxide?
The InChIKey is YSUSSBKQPBBKRD-INGARXDRSA-N. The full InChI is InChI=1S/C21H29NO7/c1-20(2)25-13-15(27-20)16-17-18(29-21(3,4)28-17)19(26-16)22(23)10-11-24-12-14-8-6-5-7-9-14/h5-10,15-19H,11-13H2,1-4H3/b22-10-/t15-,16-,17+,18+,19?/m1/s1.
What are the key properties of 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-phenylmethoxyethanimine oxide?
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-phenylmethoxyethanimine oxide has a molecular weight of 407.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-phenylmethoxyethanimine oxide is sourced from PubChem (CID 134884113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).