(2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C19H35NO5 — CID 53326038

IUPAC(2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOC1CC2CCC1C2
InChIInChI=1S/C19H35NO5/c21-12-15-18(23)19(24)16(22)11-20(15)7-3-1-2-4-8-25-17-10-13-5-6-14(17)9-13/h13-19,21-24H,1-12H2/t13?,14?,15-,16+,17?,18-,19-/m1/s1
InChIKeyFOTVFAVEZDZRSD-BCUUBBRUSA-N
MW357.49 g/mol
LogP0.51
Rot. Bonds9

About (2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 53326038) has the molecular formula C19H35NO5 and a molecular weight of 357.49 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID53326038
Molecular FormulaC19H35NO5
Molecular Weight357.49 g/mol
Exact Mass357.25
IUPAC Name(2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOC1CC2CCC1C2
InChIInChI=1S/C19H35NO5/c21-12-15-18(23)19(24)16(22)11-20(15)7-3-1-2-4-8-25-17-10-13-5-6-14(17)9-13/h13-19,21-24H,1-12H2/t13?,14?,15-,16+,17?,18-,19-/m1/s1
InChIKeyFOTVFAVEZDZRSD-BCUUBBRUSA-N
XLogP0.51
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 50.51
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 (2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 53326038) is (2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOC1CC2CCC1C2.
What is the InChIKey of (2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is FOTVFAVEZDZRSD-BCUUBBRUSA-N. The full InChI is InChI=1S/C19H35NO5/c21-12-15-18(23)19(24)16(22)11-20(15)7-3-1-2-4-8-25-17-10-13-5-6-14(17)9-13/h13-19,21-24H,1-12H2/t13?,14?,15-,16+,17?,18-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 357.49 g/mol, XLogP of 0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 53326038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).