(E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine

C44H47NO5 — CID 102091536

IUPAC(E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine
SMILESC(=C/[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)\CNCc1ccccc1
InChIInChI=1S/C44H47NO5/c1-6-17-35(18-7-1)29-45-28-16-27-40-42(47-31-37-21-10-3-11-22-37)44(49-33-39-25-14-5-15-26-39)43(48-32-38-23-12-4-13-24-38)41(50-40)34-46-30-36-19-8-2-9-20-36/h1-27,40-45H,28-34H2/b27-16+/t40-,41+,42-,43+,44+/m0/s1
InChIKeyAJGLNDWTHDOSBD-YPMYWZELSA-N
MW669.86 g/mol
LogP8.07
Rot. Bonds18

About (E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine

(E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine (PubChem CID 102091536) has the molecular formula C44H47NO5 and a molecular weight of 669.86 g/mol. Its IUPAC name is (E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine
PubChem CID102091536
Molecular FormulaC44H47NO5
Molecular Weight669.86 g/mol
Exact Mass669.35
IUPAC Name(E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine
SMILESC(=C/[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)\CNCc1ccccc1
InChIInChI=1S/C44H47NO5/c1-6-17-35(18-7-1)29-45-28-16-27-40-42(47-31-37-21-10-3-11-22-37)44(49-33-39-25-14-5-15-26-39)43(48-32-38-23-12-4-13-24-38)41(50-40)34-46-30-36-19-8-2-9-20-36/h1-27,40-45H,28-34H2/b27-16+/t40-,41+,42-,43+,44+/m0/s1
InChIKeyAJGLNDWTHDOSBD-YPMYWZELSA-N
XLogP8.07
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.86
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
(2S,3R,4S,5R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 162624644
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
N-benzyl-1-[(3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide
CID 2753975
(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,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine?
The IUPAC name of (E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine (CID 102091536) is (E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine.
What is the SMILES notation for (E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine?
The canonical SMILES for (E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine is C(=C/[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)\CNCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine?
The InChIKey is AJGLNDWTHDOSBD-YPMYWZELSA-N. The full InChI is InChI=1S/C44H47NO5/c1-6-17-35(18-7-1)29-45-28-16-27-40-42(47-31-37-21-10-3-11-22-37)44(49-33-39-25-14-5-15-26-39)43(48-32-38-23-12-4-13-24-38)41(50-40)34-46-30-36-19-8-2-9-20-36/h1-27,40-45H,28-34H2/b27-16+/t40-,41+,42-,43+,44+/m0/s1.
What are the key properties of (E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine?
(E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine has a molecular weight of 669.86 g/mol, XLogP of 8.07, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-en-1-amine is sourced from PubChem (CID 102091536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).