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

C22H39NO5 — CID 118719884

IUPAC(2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H39NO5/c24-12-19-21(26)22(27)20(25)11-23(19)4-2-1-3-5-28-13-18-16-7-14-6-15(9-16)10-17(18)8-14/h14-22,24-27H,1-13H2/t14?,15?,16?,17?,18?,19-,20+,21-,22-/m1/s1
InChIKeyBXIWEAVNUFIVND-MYHHCFDCSA-N
MW397.56 g/mol
LogP1.00
Rot. Bonds9

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

(2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 118719884) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID118719884
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name(2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H39NO5/c24-12-19-21(26)22(27)20(25)11-23(19)4-2-1-3-5-28-13-18-16-7-14-6-15(9-16)10-17(18)8-14/h14-22,24-27H,1-13H2/t14?,15?,16?,17?,18?,19-,20+,21-,22-/m1/s1
InChIKeyBXIWEAVNUFIVND-MYHHCFDCSA-N
XLogP1.00
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 51.00
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-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 118719884) is (2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is BXIWEAVNUFIVND-MYHHCFDCSA-N. The full InChI is InChI=1S/C22H39NO5/c24-12-19-21(26)22(27)20(25)11-23(19)4-2-1-3-5-28-13-18-16-7-14-6-15(9-16)10-17(18)8-14/h14-22,24-27H,1-13H2/t14?,15?,16?,17?,18?,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 397.56 g/mol, XLogP of 1.00, 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-[5-(2-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 118719884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).