(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol

C19H29NO6 — CID 157039648

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccc(OC2CCCOC2)cc1
InChIInChI=1S/C19H29NO6/c21-11-16-18(23)19(24)17(22)10-20(16)8-7-13-3-5-14(6-4-13)26-15-2-1-9-25-12-15/h3-6,15-19,21-24H,1-2,7-12H2/t15?,16-,17+,18-,19-/m1/s1
InChIKeyVPBDCAPFOQYAPT-BMSWRWNDSA-N
MW367.44 g/mol
LogP-0.45
Rot. Bonds6

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol (PubChem CID 157039648) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol
PubChem CID157039648
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccc(OC2CCCOC2)cc1
InChIInChI=1S/C19H29NO6/c21-11-16-18(23)19(24)17(22)10-20(16)8-7-13-3-5-14(6-4-13)26-15-2-1-9-25-12-15/h3-6,15-19,21-24H,1-2,7-12H2/t15?,16-,17+,18-,19-/m1/s1
InChIKeyVPBDCAPFOQYAPT-BMSWRWNDSA-N
XLogP-0.45
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S)-1-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039654
(3S)-3-(4-propylphenoxy)oxane
CID 178142370
4-[4-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415300
(3R)-3-[4-(2-methylpropyl)phenoxy]oxane
CID 178142322
(3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol
CID 166834263
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol
CID 166625089
(2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039568
1-[[4-(oxan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117371340
(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 155286685
4-[2-[3-(4-aminophenoxy)piperidin-1-yl]ethyl]aniline
CID 22363113
3-[2-(4-bromophenyl)ethoxy]oxane
CID 67606363
1-[4-(oxan-3-yloxy)phenyl]cyclohexan-1-amine
CID 117440934

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol (CID 157039648) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccc(OC2CCCOC2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol?
The InChIKey is VPBDCAPFOQYAPT-BMSWRWNDSA-N. The full InChI is InChI=1S/C19H29NO6/c21-11-16-18(23)19(24)17(22)10-20(16)8-7-13-3-5-14(6-4-13)26-15-2-1-9-25-12-15/h3-6,15-19,21-24H,1-2,7-12H2/t15?,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol has a molecular weight of 367.44 g/mol, XLogP of -0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-[4-(oxan-3-yloxy)phenyl]ethyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).