(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol

C21H25NO4 — CID 90944438

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c23-14-18-20(25)21(26)19(24)13-22(18)12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-11,18-21,23-26H,12-14H2/t18-,19-,20+,21+/m0/s1
InChIKeyPDELWXMVODYZSC-UWHLTILDSA-N
MW355.43 g/mol
LogP1.12
Rot. Bonds5

About (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol (PubChem CID 90944438) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol
PubChem CID90944438
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c23-14-18-20(25)21(26)19(24)13-22(18)12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-11,18-21,23-26H,12-14H2/t18-,19-,20+,21+/m0/s1
InChIKeyPDELWXMVODYZSC-UWHLTILDSA-N
XLogP1.12
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-phenylphenyl)methyl]piperidine-3,4,5-triol
CID 12852784
2-(hydroxymethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperidine-3,4,5-triol
CID 72966586
(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 45101725
(2R,3S,4S,5S)-1-benzyl-2-(hydroxymethyl)-5-methoxypiperidine-3,4-diol
CID 10518569
(2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11461522
N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide
CID 58612314
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol
CID 71725354
(2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 14819947
(2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 12767034
(2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol
CID 51050399
(3R,4R,5S)-2-(hydroxymethyl)-1-[(2-trimethylsilylphenyl)methyl]piperidine-3,4,5-triol
CID 173332614

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol (CID 90944438) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol?
The InChIKey is PDELWXMVODYZSC-UWHLTILDSA-N. The full InChI is InChI=1S/C21H25NO4/c23-14-18-20(25)21(26)19(24)13-22(18)12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-11,18-21,23-26H,12-14H2/t18-,19-,20+,21+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol has a molecular weight of 355.43 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 90944438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).