N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide

C34H35NO5 — CID 23247050

IUPACN-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide
SMILES[O-]/[N+](=C\[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H35NO5/c36-35(21-27-13-5-1-6-14-27)22-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(40-31)26-37-23-28-15-7-2-8-16-28/h1-20,22,31-34H,21,23-26H2/b35-22-/t31-,32+,33-,34+/m0/s1
InChIKeyAQVSEOLEDIONHF-VLJAJDBFSA-N
MW537.66 g/mol
LogP5.92
Rot. Bonds13

About N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide

N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide (PubChem CID 23247050) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide
PubChem CID23247050
Molecular FormulaC34H35NO5
Molecular Weight537.66 g/mol
Exact Mass537.25
IUPAC NameN-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide
SMILES[O-]/[N+](=C\[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H35NO5/c36-35(21-27-13-5-1-6-14-27)22-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(40-31)26-37-23-28-15-7-2-8-16-28/h1-20,22,31-34H,21,23-26H2/b35-22-/t31-,32+,33-,34+/m0/s1
InChIKeyAQVSEOLEDIONHF-VLJAJDBFSA-N
XLogP5.92
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.92
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

N-benzyl-1-[(3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide
CID 2753975
1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide
CID 23247049
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propa-1,2-dienyloxane
CID 102262531
(2R,3R,4S,5R,6Z)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylidene]oxane
CID 11115780
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide (CID 23247050) is N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide is [O-]/[N+](=C\[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide?
The InChIKey is AQVSEOLEDIONHF-VLJAJDBFSA-N. The full InChI is InChI=1S/C34H35NO5/c36-35(21-27-13-5-1-6-14-27)22-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(40-31)26-37-23-28-15-7-2-8-16-28/h1-20,22,31-34H,21,23-26H2/b35-22-/t31-,32+,33-,34+/m0/s1.
What are the key properties of N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide?
N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide has a molecular weight of 537.66 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide is sourced from PubChem (CID 23247050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).