1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine

C22H25NO4 — CID 135024161

IUPAC1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
SMILESCC1(C)OC2C(OCc3ccccc3)[C@H](/C=N/Cc3ccccc3)O[C@H]2O1
InChIInChI=1S/C22H25NO4/c1-22(2)26-20-19(24-15-17-11-7-4-8-12-17)18(25-21(20)27-22)14-23-13-16-9-5-3-6-10-16/h3-12,14,18-21H,13,15H2,1-2H3/b23-14+/t18-,19?,20?,21-/m0/s1
InChIKeyMENDBRKIPCIOFV-XSTMKXHFSA-N
MW367.44 g/mol
LogP3.72
Rot. Bonds6

About 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine

1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine (PubChem CID 135024161) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine.

Molecular Properties

Compound Name1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
PubChem CID135024161
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
SMILESCC1(C)OC2C(OCc3ccccc3)[C@H](/C=N/Cc3ccccc3)O[C@H]2O1
InChIInChI=1S/C22H25NO4/c1-22(2)26-20-19(24-15-17-11-7-4-8-12-17)18(25-21(20)27-22)14-23-13-16-9-5-3-6-10-16/h3-12,14,18-21H,13,15H2,1-2H3/b23-14+/t18-,19?,20?,21-/m0/s1
InChIKeyMENDBRKIPCIOFV-XSTMKXHFSA-N
XLogP3.72
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine with MolForge

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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
Mveveebnmblbjg-pmacekpbsa-
CID 10860732
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
(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-[[(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
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
(2R)-N-benzyl-2-(2-methoxypropan-2-yloxy)-2-phenylethanimine
CID 134870991
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-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide
CID 134924179

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine?
The IUPAC name of 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine (CID 135024161) is 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine.
What is the SMILES notation for 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine?
The canonical SMILES for 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine is CC1(C)OC2C(OCc3ccccc3)[C@H](/C=N/Cc3ccccc3)O[C@H]2O1.
What is the InChIKey of 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine?
The InChIKey is MENDBRKIPCIOFV-XSTMKXHFSA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(2)26-20-19(24-15-17-11-7-4-8-12-17)18(25-21(20)27-22)14-23-13-16-9-5-3-6-10-16/h3-12,14,18-21H,13,15H2,1-2H3/b23-14+/t18-,19?,20?,21-/m0/s1.
What are the key properties of 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine?
1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine has a molecular weight of 367.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine is sourced from PubChem (CID 135024161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).