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

C21H37NO4 — CID 45379774

IUPAC(2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](CCCCCOCC23CC4CC(CC(C4)C2)C3)NC[C@H]1O
InChIInChI=1S/C21H37NO4/c23-18-12-22-17(19(24)20(18)25)4-2-1-3-5-26-13-21-9-14-6-15(10-21)8-16(7-14)11-21/h14-20,22-25H,1-13H2/t14?,15?,16?,17-,18-,19+,20+,21?/m1/s1
InChIKeyDSUJWPNNYYUONL-WJYXQZPZSA-N
MW367.53 g/mol
LogP1.83
Rot. Bonds8

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

(2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol (PubChem CID 45379774) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol
PubChem CID45379774
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name(2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](CCCCCOCC23CC4CC(CC(C4)C2)C3)NC[C@H]1O
InChIInChI=1S/C21H37NO4/c23-18-12-22-17(19(24)20(18)25)4-2-1-3-5-26-13-21-9-14-6-15(10-21)8-16(7-14)11-21/h14-20,22-25H,1-13H2/t14?,15?,16?,17-,18-,19+,20+,21?/m1/s1
InChIKeyDSUJWPNNYYUONL-WJYXQZPZSA-N
XLogP1.83
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol (CID 45379774) is (2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol is O[C@@H]1[C@@H](O)[C@@H](CCCCCOCC23CC4CC(CC(C4)C2)C3)NC[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol?
The InChIKey is DSUJWPNNYYUONL-WJYXQZPZSA-N. The full InChI is InChI=1S/C21H37NO4/c23-18-12-22-17(19(24)20(18)25)4-2-1-3-5-26-13-21-9-14-6-15(10-21)8-16(7-14)11-21/h14-20,22-25H,1-13H2/t14?,15?,16?,17-,18-,19+,20+,21?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol?
(2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol has a molecular weight of 367.53 g/mol, XLogP of 1.83, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 45379774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).