1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide

C29H31NO4 — CID 11419733

IUPAC1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
SMILESC=C[C@@]1(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(C)(C)O[C@H]1/C=[N+](\C)[O-]
InChIInChI=1S/C29H31NO4/c1-5-28(26(21-30(4)31)33-27(2,3)34-28)22-32-29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h5-21,26H,1,22H2,2-4H3/b30-21+/t26-,28-/m0/s1
InChIKeySZYQXPSEAMSWTJ-JQBIYMNBSA-N
MW457.57 g/mol
LogP5.28
Rot. Bonds8

About 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide

1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide (PubChem CID 11419733) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide.

Molecular Properties

Compound Name1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
PubChem CID11419733
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
SMILESC=C[C@@]1(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(C)(C)O[C@H]1/C=[N+](\C)[O-]
InChIInChI=1S/C29H31NO4/c1-5-28(26(21-30(4)31)33-27(2,3)34-28)22-32-29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h5-21,26H,1,22H2,2-4H3/b30-21+/t26-,28-/m0/s1
InChIKeySZYQXPSEAMSWTJ-JQBIYMNBSA-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

(4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde
CID 101234906
(2R)-2-methyl-2-(trityloxymethyl)oxirane
CID 167477825
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 135009925
(2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
CID 11626914
tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 139825775
(3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole
CID 155164854
(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11016185
methyl (2R,3S,4S)-3-hydroxy-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]pentanoate
CID 163053012
(2R,3R)-2-(iodomethyl)-2-methyl-3-(trityloxymethyl)oxirane
CID 102467326
(3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one
CID 154707848
CID 146029384
CID 146029384
(3aS,4S,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 11292903

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide?
The IUPAC name of 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide (CID 11419733) is 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide.
What is the SMILES notation for 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide?
The canonical SMILES for 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide is C=C[C@@]1(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(C)(C)O[C@H]1/C=[N+](\C)[O-].
What is the InChIKey of 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide?
The InChIKey is SZYQXPSEAMSWTJ-JQBIYMNBSA-N. The full InChI is InChI=1S/C29H31NO4/c1-5-28(26(21-30(4)31)33-27(2,3)34-28)22-32-29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h5-21,26H,1,22H2,2-4H3/b30-21+/t26-,28-/m0/s1.
What are the key properties of 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide?
1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine 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-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide is sourced from PubChem (CID 11419733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).