1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide

C22H25NO5 — CID 134851526

IUPAC1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
SMILESCC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](/C=[N+](\[O-])Cc3ccccc3)[C@@H]2O1
InChIInChI=1S/C22H25NO5/c1-22(2)27-19-18(14-23(24)13-16-9-5-3-6-10-16)26-21(20(19)28-22)25-15-17-11-7-4-8-12-17/h3-12,14,18-21H,13,15H2,1-2H3/b23-14-/t18-,19+,20+,21+/m1/s1
InChIKeyCKPYYYQEEYUDCE-SHGFQXGCSA-N
MW383.44 g/mol
LogP3.23
Rot. Bonds6

About 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide

1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide (PubChem CID 134851526) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide.

Molecular Properties

Compound Name1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
PubChem CID134851526
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
SMILESCC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](/C=[N+](\[O-])Cc3ccccc3)[C@@H]2O1
InChIInChI=1S/C22H25NO5/c1-22(2)27-19-18(14-23(24)13-16-9-5-3-6-10-16)26-21(20(19)28-22)25-15-17-11-7-4-8-12-17/h3-12,14,18-21H,13,15H2,1-2H3/b23-14-/t18-,19+,20+,21+/m1/s1
InChIKeyCKPYYYQEEYUDCE-SHGFQXGCSA-N
XLogP3.23
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(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
(2S)-N-benzyl-2-phenylmethoxypropan-1-imine oxide
CID 2753974
Mveveebnmblbjg-pmacekpbsa-
CID 10860732
N-benzyl-2-phenylmethoxypropan-1-imine oxide
CID 5889185
N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide
CID 9998318
1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 10244692
N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10925711
(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 11462881
(2S)-N-benzyl-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine
CID 11751016
N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine
CID 14709900
N-benzyl-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 21592775
(Z)-benzyl-hydroxy-[(2S)-2-phenylmethoxypropylidene]azanium
CID 134831431

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide?
The IUPAC name of 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide (CID 134851526) is 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide.
What is the SMILES notation for 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide?
The canonical SMILES for 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide is CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](/C=[N+](\[O-])Cc3ccccc3)[C@@H]2O1.
What is the InChIKey of 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide?
The InChIKey is CKPYYYQEEYUDCE-SHGFQXGCSA-N. The full InChI is InChI=1S/C22H25NO5/c1-22(2)27-19-18(14-23(24)13-16-9-5-3-6-10-16)26-21(20(19)28-22)25-15-17-11-7-4-8-12-17/h3-12,14,18-21H,13,15H2,1-2H3/b23-14-/t18-,19+,20+,21+/m1/s1.
What are the key properties of 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide?
1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide has a molecular weight of 383.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide is sourced from PubChem (CID 134851526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).