1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide

C29H31NO4 — CID 11751479

IUPAC1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1/C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)=[N+](\C)[O-]
InChIInChI=1S/C29H31NO4/c1-5-26-27(34-28(2,3)33-26)25(30(4)31)21-32-29(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h5-20,26-27H,1,21H2,2-4H3/b30-25+/t26-,27+/m0/s1
InChIKeySVSXCSLCHQOEQN-VKTDBUBRSA-N
MW457.57 g/mol
LogP5.28
Rot. Bonds8

About 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide

1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide (PubChem CID 11751479) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide.

Molecular Properties

Compound Name1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide
PubChem CID11751479
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1/C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)=[N+](\C)[O-]
InChIInChI=1S/C29H31NO4/c1-5-26-27(34-28(2,3)33-26)25(30(4)31)21-32-29(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h5-20,26-27H,1,21H2,2-4H3/b30-25+/t26-,27+/m0/s1
InChIKeySVSXCSLCHQOEQN-VKTDBUBRSA-N
XLogP5.28
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-4-(trityloxymethyl)-1,3-dioxolane
CID 220167
(3aR*,4S*)-4-((trityloxy)methyl)-3,3a,4,6-tetrahydrofuro[3,4-c]isoxazole
CID 57827729
5-[[2-[4-[3-[2-[Difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole
CID 134295255
1-[5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 14409401
(NZ)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine
CID 14409405
(NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine
CID 101036059
[2-[(4R,5S)-5-(4,5-dihydro-1,3-oxazol-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-diphenylphosphane
CID 101421162
(NE)-N-[2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine
CID 134830773
1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 134851718
(NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine
CID 134865924
(NZ)-N-[1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]ethylidene]hydroxylamine
CID 134869901
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-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide?
The IUPAC name of 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide (CID 11751479) is 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide.
What is the SMILES notation for 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide?
The canonical SMILES for 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide is C=C[C@@H]1OC(C)(C)O[C@@H]1/C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)=[N+](\C)[O-].
What is the InChIKey of 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide?
The InChIKey is SVSXCSLCHQOEQN-VKTDBUBRSA-N. The full InChI is InChI=1S/C29H31NO4/c1-5-26-27(34-28(2,3)33-26)25(30(4)31)21-32-29(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h5-20,26-27H,1,21H2,2-4H3/b30-25+/t26-,27+/m0/s1.
What are the key properties of 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide?
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide has a molecular weight of 457.57 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide is sourced from PubChem (CID 11751479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).