2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde

C29H33NO3 — CID 10906357

IUPAC2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde
SMILESO=CC[C@@H]1CC[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H33NO3/c31-19-18-27-16-17-29(33-22-26-14-8-3-9-15-26)28(23-32-21-25-12-6-2-7-13-25)30(27)20-24-10-4-1-5-11-24/h1-15,19,27-29H,16-18,20-23H2/t27-,28+,29-/m0/s1
InChIKeyPPOYBUQOBYQPBZ-NHKHRBQYSA-N
MW443.59 g/mol
LogP5.41
Rot. Bonds11

About 2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde

2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde (PubChem CID 10906357) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde
PubChem CID10906357
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde
SMILESO=CC[C@@H]1CC[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H33NO3/c31-19-18-27-16-17-29(33-22-26-14-8-3-9-15-26)28(23-32-21-25-12-6-2-7-13-25)30(27)20-24-10-4-1-5-11-24/h1-15,19,27-29H,16-18,20-23H2/t27-,28+,29-/m0/s1
InChIKeyPPOYBUQOBYQPBZ-NHKHRBQYSA-N
XLogP5.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247
4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal
CID 101412904
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 11813096
(2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
CID 101249026
cis-(1S,2R)-2-phenylmethoxycyclobutan-1-amine
CID 10512782
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
(2R,4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 134841401
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde (CID 10906357) is 2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde is O=CC[C@@H]1CC[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde?
The InChIKey is PPOYBUQOBYQPBZ-NHKHRBQYSA-N. The full InChI is InChI=1S/C29H33NO3/c31-19-18-27-16-17-29(33-22-26-14-8-3-9-15-26)28(23-32-21-25-12-6-2-7-13-25)30(27)20-24-10-4-1-5-11-24/h1-15,19,27-29H,16-18,20-23H2/t27-,28+,29-/m0/s1.
What are the key properties of 2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde?
2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde has a molecular weight of 443.59 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,6R)-1-benzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-yl]acetaldehyde is sourced from PubChem (CID 10906357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).