(2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol

C22H39NO3 — CID 70691535

IUPAC(2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1[C@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H39NO3/c24-15-20-21(25)5-4-7-23(20)6-2-1-3-8-26-16-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-21,24-25H,1-16H2/t17?,18?,19?,20-,21+,22?/m0/s1
InChIKeyFSVJCNOLLRABCZ-YOHGGFGZSA-N
MW365.56 g/mol
LogP3.21
Rot. Bonds9

About (2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol

(2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol (PubChem CID 70691535) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is (2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol
PubChem CID70691535
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name(2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1[C@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H39NO3/c24-15-20-21(25)5-4-7-23(20)6-2-1-3-8-26-16-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-21,24-25H,1-16H2/t17?,18?,19?,20-,21+,22?/m0/s1
InChIKeyFSVJCNOLLRABCZ-YOHGGFGZSA-N
XLogP3.21
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol
CID 45378462
(2R,3R,4R,5S)-1-[5-(1-bicyclo[5.2.1]decanylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411126
(2S,3S,4S,5S)-N,1-bis[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 71486193
2-(hydroxymethyl)-1-[5-[(4-methyl-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 123515284
(2R,3S,4S,5S)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 71484733
(2S,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 71485656
(3R,5S)-1-[6-(1-adamantyl)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 70993651
(2R,3R,4R,5S)-1-[10-[4-(1-adamantylmethoxymethyl)triazol-1-yl]decyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54589897
1-(hept-6-enoxymethyl)adamantane
CID 53248072
(2R,3S,4S,5R)-2-[6-(1-adamantylmethoxy)hexyl]piperidine-3,4,5-triol
CID 45379775
(2R,3R,4S,5R)-N-[5-(1-adamantylmethoxy)pentyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 71485510
(2R,3S,4R,5S)-1-[4-[4-(1-adamantylmethoxymethyl)triazol-1-yl]butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 71747688

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol (CID 70691535) is (2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol is OC[C@H]1[C@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol?
The InChIKey is FSVJCNOLLRABCZ-YOHGGFGZSA-N. The full InChI is InChI=1S/C22H39NO3/c24-15-20-21(25)5-4-7-23(20)6-2-1-3-8-26-16-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-21,24-25H,1-16H2/t17?,18?,19?,20-,21+,22?/m0/s1.
What are the key properties of (2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol?
(2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol has a molecular weight of 365.56 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 70691535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).