(2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde

C42H43NO5 — CID 57020099

IUPAC(2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde
SMILESO=C[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C42H43NO5/c44-27-38-40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(47-30-36-22-12-4-13-23-36)39(32-45-28-34-18-8-2-9-19-34)43(38)26-33-16-6-1-7-17-33/h1-25,27,38-42H,26,28-32H2/t38-,39-,40+,41?,42-/m1/s1
InChIKeyZNBOUNFLBQLWPX-RFWIWLRGSA-N
MW641.81 g/mol
LogP7.41
Rot. Bonds16

About (2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde

(2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde (PubChem CID 57020099) has the molecular formula C42H43NO5 and a molecular weight of 641.81 g/mol. Its IUPAC name is (2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde
PubChem CID57020099
Molecular FormulaC42H43NO5
Molecular Weight641.81 g/mol
Exact Mass641.31
IUPAC Name(2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde
SMILESO=C[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C42H43NO5/c44-27-38-40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(47-30-36-22-12-4-13-23-36)39(32-45-28-34-18-8-2-9-19-34)43(38)26-33-16-6-1-7-17-33/h1-25,27,38-42H,26,28-32H2/t38-,39-,40+,41?,42-/m1/s1
InChIKeyZNBOUNFLBQLWPX-RFWIWLRGSA-N
XLogP7.41
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde with MolForge

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Related Compounds

(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
(6S,7R,8S)-5-benzyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.2]octane
CID 391868
[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol
CID 15663029
[(2R,3S,4R,5R,6S)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol
CID 16088693
[(2S,3R,4R,5R,6S)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol
CID 16088703
(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 25207865
[(2R,3R,4R,5S,6S)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enylpiperidin-2-yl]methyl benzoate
CID 101560750
(2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 102339579
dibenzyl (2S,3R,4R,5S)-3,4,5-tris(benzyloxy)piperidine-1,2-dicarboxylate
CID 126961871
(2S,3R,4R,5S)-3,4,5-tris(benzyloxy)-1-((benzyloxy)carbonyl)piperidine-2-carboxylic acid
CID 126961874
(2R,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 134839952
(2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
CID 134853686

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde?
The IUPAC name of (2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde (CID 57020099) is (2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde.
What is the SMILES notation for (2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde?
The canonical SMILES for (2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde is O=C[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde?
The InChIKey is ZNBOUNFLBQLWPX-RFWIWLRGSA-N. The full InChI is InChI=1S/C42H43NO5/c44-27-38-40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(47-30-36-22-12-4-13-23-36)39(32-45-28-34-18-8-2-9-19-34)43(38)26-33-16-6-1-7-17-33/h1-25,27,38-42H,26,28-32H2/t38-,39-,40+,41?,42-/m1/s1.
What are the key properties of (2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde?
(2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde has a molecular weight of 641.81 g/mol, XLogP of 7.41, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carbaldehyde is sourced from PubChem (CID 57020099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).