(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine

C40H43NO4S — CID 157039498

IUPAC(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine
SMILESc1ccc(COC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)CN2CCc2cccs2)cc1
InChIInChI=1S/C40H43NO4S/c1-5-14-32(15-6-1)27-42-31-37-39(44-29-34-18-9-3-10-19-34)40(45-30-35-20-11-4-12-21-35)38(43-28-33-16-7-2-8-17-33)26-41(37)24-23-36-22-13-25-46-36/h1-22,25,37-40H,23-24,26-31H2/t37-,38+,39-,40-/m1/s1
InChIKeyHKVNRJJVMHHWCA-KKOUMEGGSA-N
MW633.85 g/mol
LogP7.95
Rot. Bonds16

About (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine

(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine (PubChem CID 157039498) has the molecular formula C40H43NO4S and a molecular weight of 633.85 g/mol. Its IUPAC name is (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine
PubChem CID157039498
Molecular FormulaC40H43NO4S
Molecular Weight633.85 g/mol
Exact Mass633.29
IUPAC Name(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine
SMILESc1ccc(COC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)CN2CCc2cccs2)cc1
InChIInChI=1S/C40H43NO4S/c1-5-14-32(15-6-1)27-42-31-37-39(44-29-34-18-9-3-10-19-34)40(45-30-35-20-11-4-12-21-35)38(43-28-33-16-7-2-8-17-33)26-41(37)24-23-36-22-13-25-46-36/h1-22,25,37-40H,23-24,26-31H2/t37-,38+,39-,40-/m1/s1
InChIKeyHKVNRJJVMHHWCA-KKOUMEGGSA-N
XLogP7.95
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.85
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 69117610
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(2R,3R,4R,5S)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 54590164
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824
(2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 78321409
(3R,4S,5S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(trimethylsilylmethyl)piperidin-3-ol
CID 173332615
(3R,4S,5S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(6-trimethylsilylhexyl)piperidin-3-ol
CID 173332644
(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 175844519

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine?
The IUPAC name of (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine (CID 157039498) is (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine.
What is the SMILES notation for (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine?
The canonical SMILES for (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine is c1ccc(COC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)CN2CCc2cccs2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine?
The InChIKey is HKVNRJJVMHHWCA-KKOUMEGGSA-N. The full InChI is InChI=1S/C40H43NO4S/c1-5-14-32(15-6-1)27-42-31-37-39(44-29-34-18-9-3-10-19-34)40(45-30-35-20-11-4-12-21-35)38(43-28-33-16-7-2-8-17-33)26-41(37)24-23-36-22-13-25-46-36/h1-22,25,37-40H,23-24,26-31H2/t37-,38+,39-,40-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine?
(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine has a molecular weight of 633.85 g/mol, XLogP of 7.95, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine is sourced from PubChem (CID 157039498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).