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

C28H33NO5 — CID 118719901

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C28H33NO5/c30-16-23-27(32)28(33)24(31)15-29(23)13-2-1-3-14-34-17-21-10-9-20-8-7-18-5-4-6-19-11-12-22(21)26(20)25(18)19/h4-12,23-24,27-28,30-33H,1-3,13-17H2/t23-,24-,27+,28+/m0/s1
InChIKeyIMYBJLKJUZUZCD-KBJUPQRZSA-N
MW463.57 g/mol
LogP3.03
Rot. Bonds9

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

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol (PubChem CID 118719901) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol
PubChem CID118719901
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C28H33NO5/c30-16-23-27(32)28(33)24(31)15-29(23)13-2-1-3-14-34-17-21-10-9-20-8-7-18-5-4-6-19-11-12-22(21)26(20)25(18)19/h4-12,23-24,27-28,30-33H,1-3,13-17H2/t23-,24-,27+,28+/m0/s1
InChIKeyIMYBJLKJUZUZCD-KBJUPQRZSA-N
XLogP3.03
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol (CID 118719901) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol?
The InChIKey is IMYBJLKJUZUZCD-KBJUPQRZSA-N. The full InChI is InChI=1S/C28H33NO5/c30-16-23-27(32)28(33)24(31)15-29(23)13-2-1-3-14-34-17-21-10-9-20-8-7-18-5-4-6-19-11-12-22(21)26(20)25(18)19/h4-12,23-24,27-28,30-33H,1-3,13-17H2/t23-,24-,27+,28+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol has a molecular weight of 463.57 g/mol, XLogP of 3.03, 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-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 118719901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).