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

C42H45NO5 — CID 15663029

IUPAC[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol
SMILESOC[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C42H45NO5/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/h1-25,38-42,44H,26-32H2/t38-,39-,40+,41-,42-/m1/s1
InChIKeyVJWNQPQYMIAZJI-QBLDGPCBSA-N
MW643.82 g/mol
LogP7.20
Rot. Bonds16

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

[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol (PubChem CID 15663029) has the molecular formula C42H45NO5 and a molecular weight of 643.82 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol
PubChem CID15663029
Molecular FormulaC42H45NO5
Molecular Weight643.82 g/mol
Exact Mass643.33
IUPAC Name[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol
SMILESOC[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C42H45NO5/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/h1-25,38-42,44H,26-32H2/t38-,39-,40+,41-,42-/m1/s1
InChIKeyVJWNQPQYMIAZJI-QBLDGPCBSA-N
XLogP7.20
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Deoxynojirimycin Tetrabenzyl Ether
CID 11027759
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1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinecarbaldehyde oxime
CID 9569915
(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
2,3,4,6-Tetra-O-benzyl-1-deoxynojirimycin Hydrochloric Acid Salt
CID 57369853
(2R,3R,4R,5S)-3,4,5-Tris(phenylmethoxy)-2-[(phenylmethoxy)methyl]piperidine Hydrochloride
CID 71752407
3,4,5-Tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 76522009
8-Indolizinol, octahydro-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97545952
(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 131632833
(3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 131700684
1-Deoxy-1-(butyl((phenylmethoxy)carbonyl)amino)-2,3,4,6-tetrakis-O-(phenylmethyl)-D-galactitol
CID 165340806
(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine
CID 162401793

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol?
The IUPAC name of [(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol (CID 15663029) is [(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol?
The canonical SMILES for [(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol is OC[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol?
The InChIKey is VJWNQPQYMIAZJI-QBLDGPCBSA-N. The full InChI is InChI=1S/C42H45NO5/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/h1-25,38-42,44H,26-32H2/t38-,39-,40+,41-,42-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol?
[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol has a molecular weight of 643.82 g/mol, XLogP of 7.20, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol is sourced from PubChem (CID 15663029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).