(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol

C20H25NO4 — CID 45101725

IUPAC(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
SMILESOC[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)CN1Cc1ccccc1
InChIInChI=1S/C20H25NO4/c22-13-17-20(25-14-16-9-5-2-6-10-16)19(24)18(23)12-21(17)11-15-7-3-1-4-8-15/h1-10,17-20,22-24H,11-14H2/t17-,18+,19-,20-/m1/s1
InChIKeyKVAJXJHZGQOCAK-IYWMVGAKSA-N
MW343.42 g/mol
LogP1.17
Rot. Bonds6

About (3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol

(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol (PubChem CID 45101725) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
PubChem CID45101725
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
SMILESOC[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)CN1Cc1ccccc1
InChIInChI=1S/C20H25NO4/c22-13-17-20(25-14-16-9-5-2-6-10-16)19(24)18(23)12-21(17)11-15-7-3-1-4-8-15/h1-10,17-20,22-24H,11-14H2/t17-,18+,19-,20-/m1/s1
InChIKeyKVAJXJHZGQOCAK-IYWMVGAKSA-N
XLogP1.17
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 10131235
2-(hydroxymethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperidine-3,4,5-triol
CID 72966586
2-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidine-3,4,5-triol
CID 12852784
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 135009168
(1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 11303686
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol
CID 90944438
(2R,3S,4S,5S)-1-benzyl-2-(hydroxymethyl)-5-methoxypiperidine-3,4-diol
CID 10518569
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol?
The IUPAC name of (3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol (CID 45101725) is (3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol.
What is the SMILES notation for (3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol?
The canonical SMILES for (3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol is OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)CN1Cc1ccccc1.
What is the InChIKey of (3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol?
The InChIKey is KVAJXJHZGQOCAK-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H25NO4/c22-13-17-20(25-14-16-9-5-2-6-10-16)19(24)18(23)12-21(17)11-15-7-3-1-4-8-15/h1-10,17-20,22-24H,11-14H2/t17-,18+,19-,20-/m1/s1.
What are the key properties of (3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol?
(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol has a molecular weight of 343.42 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol is sourced from PubChem (CID 45101725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).