(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

C26H33NO5 — CID 11751016

IUPAC(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
SMILESCC1(C)O[C@H]([C@H](/C=N/Cc2ccccc2)OCc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C26H33NO5/c1-25(2)29-18-22(30-25)24-23(31-26(3,4)32-24)21(28-17-20-13-9-6-10-14-20)16-27-15-19-11-7-5-8-12-19/h5-14,16,21-24H,15,17-18H2,1-4H3/b27-16+/t21-,22+,23+,24+/m0/s1
InChIKeyWHRNKNGBBHZXBZ-FFRDCOLFSA-N
MW439.55 g/mol
LogP4.51
Rot. Bonds8

About (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

(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 (PubChem CID 11751016) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11751016
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name(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
SMILESCC1(C)O[C@H]([C@H](/C=N/Cc2ccccc2)OCc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C26H33NO5/c1-25(2)29-18-22(30-25)24-23(31-26(3,4)32-24)21(28-17-20-13-9-6-10-14-20)16-27-15-19-11-7-5-8-12-19/h5-14,16,21-24H,15,17-18H2,1-4H3/b27-16+/t21-,22+,23+,24+/m0/s1
InChIKeyWHRNKNGBBHZXBZ-FFRDCOLFSA-N
XLogP4.51
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine
CID 14709900
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
(Z)-3-[2,2-dimethyl-5-(tributylstannyloxymethyl)-1,3-dioxolan-4-yl]-N,2,3-tris(phenylmethoxy)propan-1-imine
CID 135021150
1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
CID 135024068
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]([C@H](/C=N/Cc2ccccc2)OCc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (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?
The InChIKey is WHRNKNGBBHZXBZ-FFRDCOLFSA-N. The full InChI is InChI=1S/C26H33NO5/c1-25(2)29-18-22(30-25)24-23(31-26(3,4)32-24)21(28-17-20-13-9-6-10-14-20)16-27-15-19-11-7-5-8-12-19/h5-14,16,21-24H,15,17-18H2,1-4H3/b27-16+/t21-,22+,23+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.55 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11751016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).