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

C43H43NO4 — CID 101249026

IUPAC(2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
SMILESC#C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C43H43NO4/c1-2-39-41(46-30-36-22-12-5-13-23-36)43(48-32-38-26-16-7-17-27-38)42(47-31-37-24-14-6-15-25-37)40(33-45-29-35-20-10-4-11-21-35)44(39)28-34-18-8-3-9-19-34/h1,3-27,39-43H,28-33H2/t39-,40-,41-,42+,43+/m0/s1
InChIKeyYHGWBANDXKKHMQ-IVBRNKFMSA-N
MW637.82 g/mol
LogP7.85
Rot. Bonds15

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

(2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine (PubChem CID 101249026) has the molecular formula C43H43NO4 and a molecular weight of 637.82 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
PubChem CID101249026
Molecular FormulaC43H43NO4
Molecular Weight637.82 g/mol
Exact Mass637.32
IUPAC Name(2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
SMILESC#C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C43H43NO4/c1-2-39-41(46-30-36-22-12-5-13-23-36)43(48-32-38-26-16-7-17-27-38)42(47-31-37-24-14-6-15-25-37)40(33-45-29-35-20-10-4-11-21-35)44(39)28-34-18-8-3-9-19-34/h1,3-27,39-43H,28-33H2/t39-,40-,41-,42+,43+/m0/s1
InChIKeyYHGWBANDXKKHMQ-IVBRNKFMSA-N
XLogP7.85
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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
4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal
CID 101412904
(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
(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 126704170
(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 46703734
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-[2-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[2-(2-phenylmethoxyethoxy)ethoxy]cyclohexyl]oxyethoxy]ethoxymethylbenzene
CID 10941970
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-(prop-2-ynoxymethyl)-3,4-dihydro-2H-pyran
CID 24755919

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine?
The IUPAC name of (2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine (CID 101249026) is (2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine?
The canonical SMILES for (2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine is C#C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine?
The InChIKey is YHGWBANDXKKHMQ-IVBRNKFMSA-N. The full InChI is InChI=1S/C43H43NO4/c1-2-39-41(46-30-36-22-12-5-13-23-36)43(48-32-38-26-16-7-17-27-38)42(47-31-37-24-14-6-15-25-37)40(33-45-29-35-20-10-4-11-21-35)44(39)28-34-18-8-3-9-19-34/h1,3-27,39-43H,28-33H2/t39-,40-,41-,42+,43+/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine?
(2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine has a molecular weight of 637.82 g/mol, XLogP of 7.85, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 101249026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).