(2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol

C22H29NO5 — CID 59431058

IUPAC(2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol
SMILESCCOc1ccc(Cc2cccc([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N3C)c2)cc1
InChIInChI=1S/C22H29NO5/c1-3-28-17-9-7-14(8-10-17)11-15-5-4-6-16(12-15)19-21(26)22(27)20(25)18(13-24)23(19)2/h4-10,12,18-22,24-27H,3,11,13H2,1-2H3/t18-,19+,20-,21+,22+/m1/s1
InChIKeyAGHNXKZBDRQJSE-TWGBQZSLSA-N
MW387.48 g/mol
LogP1.11
Rot. Bonds6

About (2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol

(2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol (PubChem CID 59431058) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol
PubChem CID59431058
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name(2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol
SMILESCCOc1ccc(Cc2cccc([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N3C)c2)cc1
InChIInChI=1S/C22H29NO5/c1-3-28-17-9-7-14(8-10-17)11-15-5-4-6-16(12-15)19-21(26)22(27)20(25)18(13-24)23(19)2/h4-10,12,18-22,24-27H,3,11,13H2,1-2H3/t18-,19+,20-,21+,22+/m1/s1
InChIKeyAGHNXKZBDRQJSE-TWGBQZSLSA-N
XLogP1.11
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[3-[(4-ethoxyphenyl)methyl]phenyl]-1-methylpiperidin-2-yl]methanol
CID 141448972
[3-[(4-ethoxyphenyl)methyl]phenyl]methanamine
CID 116926187
1-bromo-3-[(4-ethoxyphenyl)methyl]benzene
CID 46205787
(2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58239043
1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea
CID 173468215
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175393047
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10127088
1-ethoxy-4-[(4-propoxyphenyl)methyl]benzene
CID 21338136
(2R,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 10046936
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dihydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239076
[3-[[(4-ethoxyphenyl)methylamino]methyl]phenyl]methanol
CID 103648633
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol (CID 59431058) is (2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol is CCOc1ccc(Cc2cccc([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N3C)c2)cc1.
What is the InChIKey of (2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol?
The InChIKey is AGHNXKZBDRQJSE-TWGBQZSLSA-N. The full InChI is InChI=1S/C22H29NO5/c1-3-28-17-9-7-14(8-10-17)11-15-5-4-6-16(12-15)19-21(26)22(27)20(25)18(13-24)23(19)2/h4-10,12,18-22,24-27H,3,11,13H2,1-2H3/t18-,19+,20-,21+,22+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol?
(2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol has a molecular weight of 387.48 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 59431058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).