(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol

C22H31NO5 — CID 118719899

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccccc2c1
InChIInChI=1S/C22H31NO5/c24-14-19-21(26)22(27)20(25)13-23(19)10-4-1-5-11-28-15-16-8-9-17-6-2-3-7-18(17)12-16/h2-3,6-9,12,19-22,24-27H,1,4-5,10-11,13-15H2/t19-,20-,21+,22+/m0/s1
InChIKeyRTNFUFFWGXVOPY-FNAHDJPLSA-N
MW389.49 g/mol
LogP1.29
Rot. Bonds9

About (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol (PubChem CID 118719899) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol
PubChem CID118719899
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccccc2c1
InChIInChI=1S/C22H31NO5/c24-14-19-21(26)22(27)20(25)13-23(19)10-4-1-5-11-28-15-16-8-9-17-6-2-3-7-18(17)12-16/h2-3,6-9,12,19-22,24-27H,1,4-5,10-11,13-15H2/t19-,20-,21+,22+/m0/s1
InChIKeyRTNFUFFWGXVOPY-FNAHDJPLSA-N
XLogP1.29
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol (CID 118719899) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccccc2c1.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol?
The InChIKey is RTNFUFFWGXVOPY-FNAHDJPLSA-N. The full InChI is InChI=1S/C22H31NO5/c24-14-19-21(26)22(27)20(25)13-23(19)10-4-1-5-11-28-15-16-8-9-17-6-2-3-7-18(17)12-16/h2-3,6-9,12,19-22,24-27H,1,4-5,10-11,13-15H2/t19-,20-,21+,22+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol has a molecular weight of 389.49 g/mol, XLogP of 1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(naphthalen-2-ylmethoxy)pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 118719899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).