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

C21H37NO4 — CID 70689429

IUPAC(3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCCCCOCC23CC4CC(CC(C4)C2)C3)C[C@@H]1O
InChIInChI=1S/C21H37NO4/c23-18-12-22(13-19(24)20(18)25)4-2-1-3-5-26-14-21-9-15-6-16(10-21)8-17(7-15)11-21/h15-20,23-25H,1-14H2/t15?,16?,17?,18-,19+,20?,21?
InChIKeyVWKORMGUKPBDIL-DQYSQJTOSA-N
MW367.53 g/mol
LogP1.79
Rot. Bonds8

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

(3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol (PubChem CID 70689429) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is (3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol
PubChem CID70689429
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name(3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCCCCOCC23CC4CC(CC(C4)C2)C3)C[C@@H]1O
InChIInChI=1S/C21H37NO4/c23-18-12-22(13-19(24)20(18)25)4-2-1-3-5-26-14-21-9-15-6-16(10-21)8-17(7-15)11-21/h15-20,23-25H,1-14H2/t15?,16?,17?,18-,19+,20?,21?
InChIKeyVWKORMGUKPBDIL-DQYSQJTOSA-N
XLogP1.79
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 51.79
H-Bond Donors ≤ 53
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 (3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol?
The IUPAC name of (3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol (CID 70689429) is (3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(CCCCCOCC23CC4CC(CC(C4)C2)C3)C[C@@H]1O.
What is the InChIKey of (3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol?
The InChIKey is VWKORMGUKPBDIL-DQYSQJTOSA-N. The full InChI is InChI=1S/C21H37NO4/c23-18-12-22(13-19(24)20(18)25)4-2-1-3-5-26-14-21-9-15-6-16(10-21)8-17(7-15)11-21/h15-20,23-25H,1-14H2/t15?,16?,17?,18-,19+,20?,21?.
What are the key properties of (3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol?
(3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol has a molecular weight of 367.53 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[5-(1-adamantylmethoxy)pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 70689429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).