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

C22H25NO5 — CID 134851525

IUPACN-[[(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
SMILESCC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](C/[N+]([O-])=C/c3ccccc3)[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/h3-13,18-21H,14-15H2,1-2H3/b23-13-/t18-,19+,20+,21+/m1/s1
InChIKeyKVDHTHAGCPVCDZ-LQFQHVDRSA-N
MW383.44 g/mol
LogP3.08
Rot. Bonds6

About 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

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 (PubChem CID 134851525) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID134851525
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC NameN-[[(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
SMILESCC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](C/[N+]([O-])=C/c3ccccc3)[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/h3-13,18-21H,14-15H2,1-2H3/b23-13-/t18-,19+,20+,21+/m1/s1
InChIKeyKVDHTHAGCPVCDZ-LQFQHVDRSA-N
XLogP3.08
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 ≤ 53.08
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
2-[2-[(3aR,6S,6aR)-6-phenylmethoxy-2-[4-(trifluoromethyl)phenyl]-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-5-yl]ethoxy]propan-2-ol
CID 144664794
(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 11462881
(2S,3S,4R,5R)-2-methoxy-5-(nitromethyl)-3,4-bis(phenylmethoxy)oxolane
CID 101201662
N-[[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine
CID 134851520
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
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
1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine oxide
CID 134877388
1-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine oxide
CID 134877421
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
(3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole
CID 134885466
[(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane
CID 134972243

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](C/[N+]([O-])=C/c3ccccc3)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is KVDHTHAGCPVCDZ-LQFQHVDRSA-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/h3-13,18-21H,14-15H2,1-2H3/b23-13-/t18-,19+,20+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 383.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134851525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).