4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal

C45H49NO5 — CID 101412904

IUPAC4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal
SMILESO=CCCC[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C45H49NO5/c47-29-17-16-28-41-43(49-32-38-22-10-3-11-23-38)45(51-34-40-26-14-5-15-27-40)44(50-33-39-24-12-4-13-25-39)42(35-48-31-37-20-8-2-9-21-37)46(41)30-36-18-6-1-7-19-36/h1-15,18-27,29,41-45H,16-17,28,30-35H2/t41-,42-,43+,44-,45-/m1/s1
InChIKeyKTGKWMATDTUKTA-XVQIYQHQSA-N
MW683.89 g/mol
LogP8.58
Rot. Bonds19

About 4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal

4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal (PubChem CID 101412904) has the molecular formula C45H49NO5 and a molecular weight of 683.89 g/mol. Its IUPAC name is 4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal.

Molecular Properties

Compound Name4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal
PubChem CID101412904
Molecular FormulaC45H49NO5
Molecular Weight683.89 g/mol
Exact Mass683.36
IUPAC Name4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal
SMILESO=CCCC[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C45H49NO5/c47-29-17-16-28-41-43(49-32-38-22-10-3-11-23-38)45(51-34-40-26-14-5-15-27-40)44(50-33-39-24-12-4-13-25-39)42(35-48-31-37-20-8-2-9-21-37)46(41)30-36-18-6-1-7-19-36/h1-15,18-27,29,41-45H,16-17,28,30-35H2/t41-,42-,43+,44-,45-/m1/s1
InChIKeyKTGKWMATDTUKTA-XVQIYQHQSA-N
XLogP8.58
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
(2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
CID 101249026
2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde
CID 10906357
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 135009168
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanal
CID 171563753
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(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
(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 134930284

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal?
The IUPAC name of 4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal (CID 101412904) is 4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal.
What is the SMILES notation for 4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal?
The canonical SMILES for 4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal is O=CCCC[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal?
The InChIKey is KTGKWMATDTUKTA-XVQIYQHQSA-N. The full InChI is InChI=1S/C45H49NO5/c47-29-17-16-28-41-43(49-32-38-22-10-3-11-23-38)45(51-34-40-26-14-5-15-27-40)44(50-33-39-24-12-4-13-25-39)42(35-48-31-37-20-8-2-9-21-37)46(41)30-36-18-6-1-7-19-36/h1-15,18-27,29,41-45H,16-17,28,30-35H2/t41-,42-,43+,44-,45-/m1/s1.
What are the key properties of 4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal?
4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal has a molecular weight of 683.89 g/mol, XLogP of 8.58, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal is sourced from PubChem (CID 101412904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).